5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol

C32H28N6O2 — CID 87444140

IUPAC5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol
SMILESO=Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1.OCc1cc(Nc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H15N3O.C16H13N3O/c2*20-12-14-11-16(17-13-7-3-1-4-8-13)19(18-14)15-9-5-2-6-10-15/h1-11,17,20H,12H2;1-12,17H
InChIKeyVXRMCOOOSPPFQH-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.54
Rot. Bonds8

About 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol

5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol (PubChem CID 87444140) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol
PubChem CID87444140
Molecular FormulaC32H28N6O2
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Name5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol
SMILESO=Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1.OCc1cc(Nc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H15N3O.C16H13N3O/c2*20-12-14-11-16(17-13-7-3-1-4-8-13)19(18-14)15-9-5-2-6-10-15/h1-11,17,20H,12H2;1-12,17H
InChIKeyVXRMCOOOSPPFQH-UHFFFAOYSA-N
XLogP6.54
TPSA97.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol?
The IUPAC name of 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol (CID 87444140) is 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol.
What is the SMILES notation for 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol?
The canonical SMILES for 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol is O=Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1.OCc1cc(Nc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol?
The InChIKey is VXRMCOOOSPPFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.C16H13N3O/c2*20-12-14-11-16(17-13-7-3-1-4-8-13)19(18-14)15-9-5-2-6-10-15/h1-11,17,20H,12H2;1-12,17H.
What are the key properties of 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol?
5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol has a molecular weight of 528.62 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-1-phenylpyrazole-3-carbaldehyde;(5-anilino-1-phenylpyrazol-3-yl)methanol is sourced from PubChem (CID 87444140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).