5-chloro-2-(4-phenylpyrazol-1-yl)aniline

C15H12ClN3 — CID 62770426

IUPAC5-chloro-2-(4-phenylpyrazol-1-yl)aniline
SMILESNc1cc(Cl)ccc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C15H12ClN3/c16-13-6-7-15(14(17)8-13)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2
InChIKeyIAHPJWPBVRZAOE-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.77
Rot. Bonds2

About 5-chloro-2-(4-phenylpyrazol-1-yl)aniline

5-chloro-2-(4-phenylpyrazol-1-yl)aniline (PubChem CID 62770426) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 5-chloro-2-(4-phenylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(4-phenylpyrazol-1-yl)aniline
PubChem CID62770426
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name5-chloro-2-(4-phenylpyrazol-1-yl)aniline
SMILESNc1cc(Cl)ccc1-n1cc(-c2ccccc2)cn1
InChIInChI=1S/C15H12ClN3/c16-13-6-7-15(14(17)8-13)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2
InChIKeyIAHPJWPBVRZAOE-UHFFFAOYSA-N
XLogP3.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-phenylpyrazol-1-yl)aniline?
The IUPAC name of 5-chloro-2-(4-phenylpyrazol-1-yl)aniline (CID 62770426) is 5-chloro-2-(4-phenylpyrazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-2-(4-phenylpyrazol-1-yl)aniline?
The canonical SMILES for 5-chloro-2-(4-phenylpyrazol-1-yl)aniline is Nc1cc(Cl)ccc1-n1cc(-c2ccccc2)cn1.
What is the InChIKey of 5-chloro-2-(4-phenylpyrazol-1-yl)aniline?
The InChIKey is IAHPJWPBVRZAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-13-6-7-15(14(17)8-13)19-10-12(9-18-19)11-4-2-1-3-5-11/h1-10H,17H2.
What are the key properties of 5-chloro-2-(4-phenylpyrazol-1-yl)aniline?
5-chloro-2-(4-phenylpyrazol-1-yl)aniline has a molecular weight of 269.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-phenylpyrazol-1-yl)aniline is sourced from PubChem (CID 62770426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).