4-(5-phenyl-1H-pyrazol-4-yl)aniline

C15H13N3 — CID 39222207

IUPAC4-(5-phenyl-1H-pyrazol-4-yl)aniline
SMILESNc1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3/c16-13-8-6-11(7-9-13)14-10-17-18-15(14)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)
InChIKeyDPWWVUBODOTYFT-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.33
Rot. Bonds2

About 4-(5-phenyl-1H-pyrazol-4-yl)aniline

4-(5-phenyl-1H-pyrazol-4-yl)aniline (PubChem CID 39222207) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(5-phenyl-1H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-(5-phenyl-1H-pyrazol-4-yl)aniline
PubChem CID39222207
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Name4-(5-phenyl-1H-pyrazol-4-yl)aniline
SMILESNc1ccc(-c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3/c16-13-8-6-11(7-9-13)14-10-17-18-15(14)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)
InChIKeyDPWWVUBODOTYFT-UHFFFAOYSA-N
XLogP3.33
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-1H-pyrazol-4-yl)aniline?
The IUPAC name of 4-(5-phenyl-1H-pyrazol-4-yl)aniline (CID 39222207) is 4-(5-phenyl-1H-pyrazol-4-yl)aniline.
What is the SMILES notation for 4-(5-phenyl-1H-pyrazol-4-yl)aniline?
The canonical SMILES for 4-(5-phenyl-1H-pyrazol-4-yl)aniline is Nc1ccc(-c2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 4-(5-phenyl-1H-pyrazol-4-yl)aniline?
The InChIKey is DPWWVUBODOTYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3/c16-13-8-6-11(7-9-13)14-10-17-18-15(14)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18).
What are the key properties of 4-(5-phenyl-1H-pyrazol-4-yl)aniline?
4-(5-phenyl-1H-pyrazol-4-yl)aniline has a molecular weight of 235.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 39222207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).