1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde

C17H13ClN2O — CID 4961726

IUPAC1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C17H13ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h1-9,11-12H,10H2
InChIKeyPIGRCLIMEYDNAU-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.06
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde

1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde (PubChem CID 4961726) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
PubChem CID4961726
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C17H13ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h1-9,11-12H,10H2
InChIKeyPIGRCLIMEYDNAU-UHFFFAOYSA-N
XLogP4.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde (CID 4961726) is 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is PIGRCLIMEYDNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-16-9-5-4-8-14(16)10-20-11-15(12-21)17(19-20)13-6-2-1-3-7-13/h1-9,11-12H,10H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde?
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde has a molecular weight of 296.76 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 4961726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).