4-(2-pyrazol-1-ylphenyl)butan-1-amine

C13H17N3 — CID 117307081

IUPAC4-(2-pyrazol-1-ylphenyl)butan-1-amine
SMILESNCCCCc1ccccc1-n1cccn1
InChIInChI=1S/C13H17N3/c14-9-4-3-7-12-6-1-2-8-13(12)16-11-5-10-15-16/h1-2,5-6,8,10-11H,3-4,7,9,14H2
InChIKeyHRSPFAZRVWXRAU-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.15
Rot. Bonds5

About 4-(2-pyrazol-1-ylphenyl)butan-1-amine

4-(2-pyrazol-1-ylphenyl)butan-1-amine (PubChem CID 117307081) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylphenyl)butan-1-amine
PubChem CID117307081
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-(2-pyrazol-1-ylphenyl)butan-1-amine
SMILESNCCCCc1ccccc1-n1cccn1
InChIInChI=1S/C13H17N3/c14-9-4-3-7-12-6-1-2-8-13(12)16-11-5-10-15-16/h1-2,5-6,8,10-11H,3-4,7,9,14H2
InChIKeyHRSPFAZRVWXRAU-UHFFFAOYSA-N
XLogP2.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylphenyl)butan-1-amine?
The IUPAC name of 4-(2-pyrazol-1-ylphenyl)butan-1-amine (CID 117307081) is 4-(2-pyrazol-1-ylphenyl)butan-1-amine.
What is the SMILES notation for 4-(2-pyrazol-1-ylphenyl)butan-1-amine?
The canonical SMILES for 4-(2-pyrazol-1-ylphenyl)butan-1-amine is NCCCCc1ccccc1-n1cccn1.
What is the InChIKey of 4-(2-pyrazol-1-ylphenyl)butan-1-amine?
The InChIKey is HRSPFAZRVWXRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c14-9-4-3-7-12-6-1-2-8-13(12)16-11-5-10-15-16/h1-2,5-6,8,10-11H,3-4,7,9,14H2.
What are the key properties of 4-(2-pyrazol-1-ylphenyl)butan-1-amine?
4-(2-pyrazol-1-ylphenyl)butan-1-amine has a molecular weight of 215.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylphenyl)butan-1-amine is sourced from PubChem (CID 117307081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).