2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid

C17H20ClN3O3 — CID 120515659

IUPAC2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)c1C
InChIInChI=1S/C17H20ClN3O3/c1-4-12(5-2)21-10(3)14(9-19-21)16(22)20-11-6-7-13(17(23)24)15(18)8-11/h6-9,12H,4-5H2,1-3H3,(H,20,22)(H,23,24)
InChIKeySPJPCKYBKNUEME-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.16
Rot. Bonds6

About 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid

2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 120515659) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID120515659
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)c1C
InChIInChI=1S/C17H20ClN3O3/c1-4-12(5-2)21-10(3)14(9-19-21)16(22)20-11-6-7-13(17(23)24)15(18)8-11/h6-9,12H,4-5H2,1-3H3,(H,20,22)(H,23,24)
InChIKeySPJPCKYBKNUEME-UHFFFAOYSA-N
XLogP4.16
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515648
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
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718
1-(5-methyl-1-pentan-3-ylpyrazol-4-yl)ethanone
CID 61271115
1-benzyl-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 86875192
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120523692
N-(3-chloro-4-hydroxyphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 63935503
N-(2-hydroxy-1-phenylethyl)-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 110001403
2-[3-methyl-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]phenoxy]acetic acid
CID 120524856
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid (CID 120515659) is 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid is CCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)c1C.
What is the InChIKey of 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is SPJPCKYBKNUEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-4-12(5-2)21-10(3)14(9-19-21)16(22)20-11-6-7-13(17(23)24)15(18)8-11/h6-9,12H,4-5H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
2-chloro-4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 349.82 g/mol, XLogP of 4.16, 6 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-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 120515659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).