1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde

C14H8Br2N2OS — CID 43324158

IUPAC1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1sccc1Br
InChIInChI=1S/C14H8Br2N2OS/c15-10-1-3-11(4-2-10)18-7-9(8-19)13(17-18)14-12(16)5-6-20-14/h1-8H
InChIKeyRPLDJUKYGPRADH-UHFFFAOYSA-N
MW412.11 g/mol
LogP4.94
Rot. Bonds3

About 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde

1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 43324158) has the molecular formula C14H8Br2N2OS and a molecular weight of 412.11 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID43324158
Molecular FormulaC14H8Br2N2OS
Molecular Weight412.11 g/mol
Exact Mass409.87
IUPAC Name1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(Br)cc2)nc1-c1sccc1Br
InChIInChI=1S/C14H8Br2N2OS/c15-10-1-3-11(4-2-10)18-7-9(8-19)13(17-18)14-12(16)5-6-20-14/h1-8H
InChIKeyRPLDJUKYGPRADH-UHFFFAOYSA-N
XLogP4.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde (CID 43324158) is 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde is O=Cc1cn(-c2ccc(Br)cc2)nc1-c1sccc1Br.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is RPLDJUKYGPRADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2N2OS/c15-10-1-3-11(4-2-10)18-7-9(8-19)13(17-18)14-12(16)5-6-20-14/h1-8H.
What are the key properties of 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde?
1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 412.11 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).