1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid

CAS	1125-29-7
Structure
Description	1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid is a marine derived natural products found in Cinachyrella sp.
Synonyms	4-Carboxy-1,3,5-trimethyl-1H-pyrazole
IUPAC Name	1,3,5-Trimethylpyrazole-4-carboxylic acid
Molecular Weight	154.17
Molecular Formula	C7H10N2O2
Canonical SMILES	CC1=C(C(=NN1C)C)C(=O)O
InChI	InChI=1S/C7H10N2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h1-3H3,(H,10,11)
InChI Key	NOIOGQJFLIPRBI-UHFFFAOYSA-N
Boiling Point	297.6±35.0 °C
Melting Point	215-217 °C
Purity	95%+
Density	1.24±0.1 g/cm³
Complexity	172
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	154.074227566
Heavy Atom Count	11
Monoisotopic Mass	154.074227566
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	55.1 Ų