1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde

C16H10Br2N2O — CID 3803568

IUPAC1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H
InChIKeyNHZNBDWVFFDKNQ-UHFFFAOYSA-N
MW406.08 g/mol
LogP4.88
Rot. Bonds3

About 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde

1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde (PubChem CID 3803568) has the molecular formula C16H10Br2N2O and a molecular weight of 406.08 g/mol. Its IUPAC name is 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde
PubChem CID3803568
Molecular FormulaC16H10Br2N2O
Molecular Weight406.08 g/mol
Exact Mass403.92
IUPAC Name1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H
InChIKeyNHZNBDWVFFDKNQ-UHFFFAOYSA-N
XLogP4.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.08
LogP ≤ 54.88
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 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde (CID 3803568) is 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde?
The InChIKey is NHZNBDWVFFDKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H.
What are the key properties of 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde?
1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde has a molecular weight of 406.08 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 3803568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).