1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde

C15H11BrN2OS — CID 63276852

IUPAC1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)cc2)nc1-c1ccsc1
InChIInChI=1S/C15H11BrN2OS/c16-14-3-1-11(2-4-14)7-18-8-13(9-19)15(17-18)12-5-6-20-10-12/h1-6,8-10H,7H2
InChIKeyKXOWQIXEWJZDHZ-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.23
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde

1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde (PubChem CID 63276852) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
PubChem CID63276852
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Br)cc2)nc1-c1ccsc1
InChIInChI=1S/C15H11BrN2OS/c16-14-3-1-11(2-4-14)7-18-8-13(9-19)15(17-18)12-5-6-20-10-12/h1-6,8-10H,7H2
InChIKeyKXOWQIXEWJZDHZ-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.23
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)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde (CID 63276852) is 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccc(Br)cc2)nc1-c1ccsc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The InChIKey is KXOWQIXEWJZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-14-3-1-11(2-4-14)7-18-8-13(9-19)15(17-18)12-5-6-20-10-12/h1-6,8-10H,7H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde?
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde has a molecular weight of 347.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63276852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).