3-(dihexylamino)-1H-pyrazole-5-carboxylic acid

C16H29N3O2 — CID 11992689

IUPAC3-(dihexylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCN(CCCCCC)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C16H29N3O2/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-13-14(16(20)21)17-18-15/h13H,3-12H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyKREBUSYHTIBYKI-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.07
Rot. Bonds12

About 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid

3-(dihexylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 11992689) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(dihexylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID11992689
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name3-(dihexylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCCCCCN(CCCCCC)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C16H29N3O2/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-13-14(16(20)21)17-18-15/h13H,3-12H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyKREBUSYHTIBYKI-UHFFFAOYSA-N
XLogP4.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(dihexylamino)-1H-pyrazole-5-carboxylic 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 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid (CID 11992689) is 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid is CCCCCCN(CCCCCC)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KREBUSYHTIBYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-13-14(16(20)21)17-18-15/h13H,3-12H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid?
3-(dihexylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 295.43 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihexylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11992689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).