2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine

C21H17ClN4 — CID 4273494

IUPAC2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4/c22-16-9-6-10-17(13-16)26-21(24-19-12-5-4-11-18(19)23)14-20(25-26)15-7-2-1-3-8-15/h1-14,24H,23H2
InChIKeyBKWUKPOOWCNEMJ-UHFFFAOYSA-N
MW360.85 g/mol
LogP5.52
Rot. Bonds4

About 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine

2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine (PubChem CID 4273494) has the molecular formula C21H17ClN4 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine
PubChem CID4273494
Molecular FormulaC21H17ClN4
Molecular Weight360.85 g/mol
Exact Mass360.11
IUPAC Name2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C21H17ClN4/c22-16-9-6-10-17(13-16)26-21(24-19-12-5-4-11-18(19)23)14-20(25-26)15-7-2-1-3-8-15/h1-14,24H,23H2
InChIKeyBKWUKPOOWCNEMJ-UHFFFAOYSA-N
XLogP5.52
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.85
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine (CID 4273494) is 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine is Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine?
The InChIKey is BKWUKPOOWCNEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4/c22-16-9-6-10-17(13-16)26-21(24-19-12-5-4-11-18(19)23)14-20(25-26)15-7-2-1-3-8-15/h1-14,24H,23H2.
What are the key properties of 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine?
2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine has a molecular weight of 360.85 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl]benzene-1,2-diamine is sourced from PubChem (CID 4273494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).