3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde

C15H10BrClN2OS — CID 107354808

IUPAC3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(Br)cs3)n2)cc1Cl
InChIInChI=1S/C15H10BrClN2OS/c1-9-2-3-12(5-13(9)17)19-6-10(7-20)15(18-19)14-4-11(16)8-21-14/h2-8H,1H3
InChIKeyXKEAPVLELROMJT-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.14
Rot. Bonds3

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

3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 107354808) has the molecular formula C15H10BrClN2OS and a molecular weight of 381.68 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID107354808
Molecular FormulaC15H10BrClN2OS
Molecular Weight381.68 g/mol
Exact Mass379.94
IUPAC Name3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(Br)cs3)n2)cc1Cl
InChIInChI=1S/C15H10BrClN2OS/c1-9-2-3-12(5-13(9)17)19-6-10(7-20)15(18-19)14-4-11(16)8-21-14/h2-8H,1H3
InChIKeyXKEAPVLELROMJT-UHFFFAOYSA-N
XLogP5.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromothiophen-2-yl)-1-(3-chlorophenyl)pyrazole-4-carbaldehyde
CID 107354799
3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 107354801
3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 107354825
1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439107
3-(4-bromothiophen-2-yl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde
CID 107354884
3-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 63567158
3-(4-bromothiophen-2-yl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 107354898
3-(4-bromothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)pyrazole-4-carbaldehyde
CID 106758537
1-(4-bromophenyl)-3-(2-chlorophenyl)pyrazole-4-carbaldehyde
CID 43324169
3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 107354867
1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 104508755
1-(2,4-dichlorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43141336

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde (CID 107354808) is 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3cc(Br)cs3)n2)cc1Cl.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is XKEAPVLELROMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2OS/c1-9-2-3-12(5-13(9)17)19-6-10(7-20)15(18-19)14-4-11(16)8-21-14/h2-8H,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde?
3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 381.68 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 107354808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).