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

C17H21N3O3 — CID 120515305

IUPAC4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C17H21N3O3/c1-4-14(5-2)20-11(3)15(10-18-20)16(21)19-13-8-6-12(7-9-13)17(22)23/h6-10,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyKFZXYCRNZKCSMN-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.50
Rot. Bonds6

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

4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 120515305) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID120515305
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C17H21N3O3/c1-4-14(5-2)20-11(3)15(10-18-20)16(21)19-13-8-6-12(7-9-13)17(22)23/h6-10,14H,4-5H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyKFZXYCRNZKCSMN-UHFFFAOYSA-N
XLogP3.50
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.50
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
1-(5-methyl-1-pentan-3-ylpyrazol-4-yl)ethanone
CID 61271115
2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120523692
3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 120522803
3-ethyl-3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120532617
5-methyl-N-(3-methylimidazo[1,2-a]pyridin-2-yl)-1-pentan-3-ylpyrazole-4-carboxamide
CID 122141358
2-methyl-3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525842
5-methyl-N-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-1-pentan-3-ylpyrazole-4-carboxamide
CID 122141640
3-methyl-2-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120520920
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
5-[[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527294

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid (CID 120515305) is 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid is CCC(CC)n1ncc(C(=O)Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is KFZXYCRNZKCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-14(5-2)20-11(3)15(10-18-20)16(21)19-13-8-6-12(7-9-13)17(22)23/h6-10,14H,4-5H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid?
4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 120515305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).