2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid

C15H16ClN3O3 — CID 120515648

IUPAC2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cnn1C(C)C
InChIInChI=1S/C15H16ClN3O3/c1-8(2)19-9(3)12(7-17-19)14(20)18-10-4-5-11(15(21)22)13(16)6-10/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyBRPQYLFFAYWYLV-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.38
Rot. Bonds4

About 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid

2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 120515648) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID120515648
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cnn1C(C)C
InChIInChI=1S/C15H16ClN3O3/c1-8(2)19-9(3)12(7-17-19)14(20)18-10-4-5-11(15(21)22)13(16)6-10/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyBRPQYLFFAYWYLV-UHFFFAOYSA-N
XLogP3.38
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515659
2-chloro-4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 61398585
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
N-(3-chloro-4-hydroxyphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 63935503
2-chloro-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 61398577
4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515305
2-chloro-4-[(4-methyl-1,2-oxazole-5-carbonyl)amino]benzoic acid
CID 66336452
4-[(2-bromobenzoyl)amino]-2-chlorobenzoic acid
CID 28667151
2-chloro-4-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]benzoic acid
CID 81361370
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-5-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 136519991

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid (CID 120515648) is 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cnn1C(C)C.
What is the InChIKey of 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is BRPQYLFFAYWYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-8(2)19-9(3)12(7-17-19)14(20)18-10-4-5-11(15(21)22)13(16)6-10/h4-8H,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid?
2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 321.76 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 120515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).