5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde

C17H14N2O — CID 135065256

IUPAC5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1Cc1ccccc1
InChIInChI=1S/C17H14N2O/c20-12-15-16(11-13-7-3-1-4-8-13)18-19-17(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,19)
InChIKeyBGKYSVLAHNENJY-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.48
Rot. Bonds4

About 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde

5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde (PubChem CID 135065256) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde
PubChem CID135065256
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)n[nH]c1Cc1ccccc1
InChIInChI=1S/C17H14N2O/c20-12-15-16(11-13-7-3-1-4-8-13)18-19-17(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,19)
InChIKeyBGKYSVLAHNENJY-UHFFFAOYSA-N
XLogP3.48
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde (CID 135065256) is 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)n[nH]c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is BGKYSVLAHNENJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-12-15-16(11-13-7-3-1-4-8-13)18-19-17(15)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,19).
What are the key properties of 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde?
5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 135065256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).