5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine

C16H14IN3 — CID 3766427

IUPAC5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccc(Cc3ccccc3)cc2)c1I
InChIInChI=1S/C16H14IN3/c17-14-15(19-20-16(14)18)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20)
InChIKeyVEHYCIDLSGOOFJ-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.85
Rot. Bonds3

About 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine

5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3766427) has the molecular formula C16H14IN3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3766427
Molecular FormulaC16H14IN3
Molecular Weight375.21 g/mol
Exact Mass375.02
IUPAC Name5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESNc1n[nH]c(-c2ccc(Cc3ccccc3)cc2)c1I
InChIInChI=1S/C16H14IN3/c17-14-15(19-20-16(14)18)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20)
InChIKeyVEHYCIDLSGOOFJ-UHFFFAOYSA-N
XLogP3.85
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3766427) is 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine is Nc1n[nH]c(-c2ccc(Cc3ccccc3)cc2)c1I.
What is the InChIKey of 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is VEHYCIDLSGOOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3/c17-14-15(19-20-16(14)18)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20).
What are the key properties of 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 375.21 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).