3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde

C16H13BrN2OS — CID 107354825

IUPAC3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2cc(C=O)c(-c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-4-12(5-3-11)7-19-8-13(9-20)16(18-19)15-6-14(17)10-21-15/h2-6,8-10H,7H2,1H3
InChIKeyYPOQTRYWOPVGQP-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.54
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde

3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 107354825) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID107354825
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCc1ccc(Cn2cc(C=O)c(-c3cc(Br)cs3)n2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-11-2-4-12(5-3-11)7-19-8-13(9-20)16(18-19)15-6-14(17)10-21-15/h2-6,8-10H,7H2,1H3
InChIKeyYPOQTRYWOPVGQP-UHFFFAOYSA-N
XLogP4.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.54
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-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 107354952
3-(4-bromothiophen-2-yl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carbaldehyde
CID 107354884
1-[(2-bromophenyl)methyl]-3-(4-bromothiophen-2-yl)pyrazole-4-carbaldehyde
CID 107354887
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
CID 63276852
3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 107354808
1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 63992446
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
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
3-(4-bromothiophen-2-yl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 107354867
1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 63278646
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde (CID 107354825) is 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde is Cc1ccc(Cn2cc(C=O)c(-c3cc(Br)cs3)n2)cc1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is YPOQTRYWOPVGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-11-2-4-12(5-3-11)7-19-8-13(9-20)16(18-19)15-6-14(17)10-21-15/h2-6,8-10H,7H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde?
3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 361.26 g/mol, XLogP of 4.54, 4 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-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 107354825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).