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

C16H11BrN2O — CID 3852250

IUPAC1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C16H11BrN2O/c17-14-6-8-15(9-7-14)19-10-13(11-20)16(18-19)12-4-2-1-3-5-12/h1-11H
InChIKeyPJIWMIUCRHRIPQ-UHFFFAOYSA-N
MW327.18 g/mol
LogP4.11
Rot. Bonds3

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

1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde (PubChem CID 3852250) has the molecular formula C16H11BrN2O and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde
PubChem CID3852250
Molecular FormulaC16H11BrN2O
Molecular Weight327.18 g/mol
Exact Mass326.01
IUPAC Name1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIInChI=1S/C16H11BrN2O/c17-14-6-8-15(9-7-14)19-10-13(11-20)16(18-19)12-4-2-1-3-5-12/h1-11H
InChIKeyPJIWMIUCRHRIPQ-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 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde (CID 3852250) is 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde?
The InChIKey is PJIWMIUCRHRIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O/c17-14-6-8-15(9-7-14)19-10-13(11-20)16(18-19)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde?
1-(4-bromophenyl)-3-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 1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 3852250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).