1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde

C16H17BrN2O — CID 63276299

IUPAC1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(Br)c2)nc1C1CCCC1
InChIInChI=1S/C16H17BrN2O/c17-15-7-3-4-12(8-15)9-19-10-14(11-20)16(18-19)13-5-1-2-6-13/h3-4,7-8,10-11,13H,1-2,5-6,9H2
InChIKeyRUAPARPQPGXXFF-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.16
Rot. Bonds4

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

1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde (PubChem CID 63276299) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde
PubChem CID63276299
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2cccc(Br)c2)nc1C1CCCC1
InChIInChI=1S/C16H17BrN2O/c17-15-7-3-4-12(8-15)9-19-10-14(11-20)16(18-19)13-5-1-2-6-13/h3-4,7-8,10-11,13H,1-2,5-6,9H2
InChIKeyRUAPARPQPGXXFF-UHFFFAOYSA-N
XLogP4.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.16
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-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde (CID 63276299) is 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2cccc(Br)c2)nc1C1CCCC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde?
The InChIKey is RUAPARPQPGXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-15-7-3-4-12(8-15)9-19-10-14(11-20)16(18-19)13-5-1-2-6-13/h3-4,7-8,10-11,13H,1-2,5-6,9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde?
1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde has a molecular weight of 333.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-cyclopentylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63276299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).