5-Methyl-1-phenylpyrazole-4-carboxylic acid

C₁₁H₁₀N₂O₂CAS 91138-00-0202.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₁H₁₀N₂O₂
Molar mass: 202.21 g/mol
Exact mass: 202.0742 Da
logP: 1.88Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation15.2% of notifiers
H335 May cause respiratory irritation13% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

91138-00-0

SMILES

CC1=C(C=NN1C2=CC=CC=C2)C(=O)O

InChIKey

USSMIQWDLWJQDQ-UHFFFAOYSA-N

InChI

InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

Weigh it out

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Names and synonyms

1 names

5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Work with 5-Methyl-1-phenylpyrazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone6123-63-367 % similar 5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride205113-77-565 % similar 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid116344-17-361 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-81-760 % similar 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid61226-19-556 % similar 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-547 % similar Pyrazolo(1,5-a)pyridine-3-carboxylic acid16205-46-247 % similar 4-Methyl-2-phenyl-1,2,3-triazole-5-carboxylic acid22300-56-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethylquinoxaline-6-carboxylic acid17635-26-6 3-(4-Methoxyphenyl)-1H-pyrazole-4-carbaldehyde199682-73-0 5-(3-Methylphenoxy)-2(1H)-pyrimidinone41964-07-2 3-Hydroxy-2-naphthoic acid hydrazide5341-58-2 5,6-Dihydroimidazo(4,5,1-jk)(1)benzazepine-2,7(1h,4h)-dione92260-81-6

Elsewhere

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