2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid

C17H21N3O3 — CID 120526226

IUPAC2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cnn(CC(C)C)c2C)ccc1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-10(2)9-20-12(4)15(8-18-20)16(21)19-13-5-6-14(17(22)23)11(3)7-13/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyAUXPCTMMDSXUMO-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid

2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 120526226) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID120526226
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cnn(CC(C)C)c2C)ccc1C(=O)O
InChIInChI=1S/C17H21N3O3/c1-10(2)9-20-12(4)15(8-18-20)16(21)19-13-5-6-14(17(22)23)11(3)7-13/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyAUXPCTMMDSXUMO-UHFFFAOYSA-N
XLogP3.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 120529440
5-methyl-1-(2-methylpropyl)-N-(4-phenyl-3-pyridinyl)pyrazole-4-carboxamide
CID 122143589
2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515659
2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515648
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043
1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120512739
2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109668
4-[(3-hydroxypyridine-4-carbonyl)amino]-2-methylbenzoic acid
CID 81445783
2-chloro-4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 61398585
4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515305
4-[(2-bromo-5-methylbenzoyl)amino]-2-methylbenzoic acid
CID 81110247

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 120526226) is 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid is Cc1cc(NC(=O)c2cnn(CC(C)C)c2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is AUXPCTMMDSXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)9-20-12(4)15(8-18-20)16(21)19-13-5-6-14(17(22)23)11(3)7-13/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid?
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 120526226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).