2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid

C12H19N3O3 — CID 19500495

IUPAC2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESCCCCCCNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C12H19N3O3/c1-2-3-4-5-6-13-12(18)10-7-14-15(8-10)9-11(16)17/h7-8H,2-6,9H2,1H3,(H,13,18)(H,16,17)
InChIKeyJTJOTQSUCKDUAK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds8

About 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid

2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid (PubChem CID 19500495) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid
PubChem CID19500495
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid
SMILESCCCCCCNC(=O)c1cnn(CC(=O)O)c1
InChIInChI=1S/C12H19N3O3/c1-2-3-4-5-6-13-12(18)10-7-14-15(8-10)9-11(16)17/h7-8H,2-6,9H2,1H3,(H,13,18)(H,16,17)
InChIKeyJTJOTQSUCKDUAK-UHFFFAOYSA-N
XLogP1.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid (CID 19500495) is 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid is CCCCCCNC(=O)c1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid?
The InChIKey is JTJOTQSUCKDUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-3-4-5-6-13-12(18)10-7-14-15(8-10)9-11(16)17/h7-8H,2-6,9H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid?
2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hexylcarbamoyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).