1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid

C16H19N3O3 — CID 119206620

IUPAC1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-2-3-4-9-15(20)17-12-7-5-6-8-14(12)19-11-10-13(18-19)16(21)22/h5-8,10-11H,2-4,9H2,1H3,(H,17,20)(H,21,22)
InChIKeyPHDUYEZBKAOXAA-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.09
Rot. Bonds7

About 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid

1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid (PubChem CID 119206620) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
PubChem CID119206620
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid
SMILESCCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1
InChIInChI=1S/C16H19N3O3/c1-2-3-4-9-15(20)17-12-7-5-6-8-14(12)19-11-10-13(18-19)16(21)22/h5-8,10-11H,2-4,9H2,1H3,(H,17,20)(H,21,22)
InChIKeyPHDUYEZBKAOXAA-UHFFFAOYSA-N
XLogP3.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(butanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 167950435
1-[2-(6-acetamidohexanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206691
1-[2-[(2-butoxyacetyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 119206655
1-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206710
1-[2-(2-butylsulfanylpropanoylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206646
N-(2-imidazol-1-ylphenyl)decanamide
CID 12911522
1-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206679
ethyl 1-[2-[4-(methylamino)butanoylamino]phenyl]pyrazole-3-carboxylate;hydrochloride
CID 119779887
1-[2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]pyrazole-3-carboxylic acid
CID 119206644
2-(hexacosanoylamino)benzoic acid
CID 123304158
N-[2-(4-benzoylpiperazin-1-yl)phenyl]hexanamide
CID 2955977
1-[2-(cyclohexanecarbonylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid (CID 119206620) is 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid is CCCCCC(=O)Nc1ccccc1-n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is PHDUYEZBKAOXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-4-9-15(20)17-12-7-5-6-8-14(12)19-11-10-13(18-19)16(21)22/h5-8,10-11H,2-4,9H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid?
1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hexanoylamino)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 119206620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).