3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde

C16H11BrN2O — CID 876753

IUPAC3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H
InChIKeyYPXNXBBOBLTDCL-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.11
Rot. Bonds3

About 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde

3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 876753) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID876753
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H
InChIKeyYPXNXBBOBLTDCL-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 54.11
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 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde (CID 876753) is 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is YPXNXBBOBLTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H.
What are the key properties of 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 327.18 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).