4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine

C13H16ClN3 — CID 117377989

IUPAC4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(-n2nccc2Cl)cc1
InChIInChI=1S/C13H16ClN3/c14-13-8-10-16-17(13)12-6-4-11(5-7-12)3-1-2-9-15/h4-8,10H,1-3,9,15H2
InChIKeyQTAUQUBSYWPFDT-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.81
Rot. Bonds5

About 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine

4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine (PubChem CID 117377989) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine
PubChem CID117377989
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(-n2nccc2Cl)cc1
InChIInChI=1S/C13H16ClN3/c14-13-8-10-16-17(13)12-6-4-11(5-7-12)3-1-2-9-15/h4-8,10H,1-3,9,15H2
InChIKeyQTAUQUBSYWPFDT-UHFFFAOYSA-N
XLogP2.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(5-chloropyrazol-1-yl)phenyl]-N-methylethanamine
CID 117344011
3-[4-(5-cyclopropylpyrazol-1-yl)phenyl]propan-1-amine
CID 117355787
1-[4-(5-chloropyrazol-1-yl)phenyl]propan-2-amine
CID 117344026
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
1-[4-(5-chloropyrazol-1-yl)phenyl]ethanamine
CID 117317347
[4-(4-aminobutyl)phenyl]methanol
CID 11550093
4-[4-(4,5-dihydroimidazol-1-yl)phenyl]butan-1-amine
CID 117310008
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-1-amine
CID 82473964
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257
4-[4-(pyrrolidin-1-ylmethyl)phenyl]butan-1-amine
CID 117337056
4-[4-(1,3-oxazol-2-yl)phenyl]butan-1-amine
CID 117308348
6-(4-propylphenyl)hexan-1-amine
CID 65300510

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine (CID 117377989) is 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine is NCCCCc1ccc(-n2nccc2Cl)cc1.
What is the InChIKey of 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine?
The InChIKey is QTAUQUBSYWPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-13-8-10-16-17(13)12-6-4-11(5-7-12)3-1-2-9-15/h4-8,10H,1-3,9,15H2.
What are the key properties of 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine?
4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine has a molecular weight of 249.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloropyrazol-1-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117377989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).