1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde

C12H11ClN2O — CID 139675183

IUPAC1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1CCl
InChIInChI=1S/C12H11ClN2O/c13-6-12-11(9-16)8-15(14-12)7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyCEFDHZJVTNKCPI-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.48
Rot. Bonds4

About 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde

1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde (PubChem CID 139675183) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
PubChem CID139675183
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccccc2)nc1CCl
InChIInChI=1S/C12H11ClN2O/c13-6-12-11(9-16)8-15(14-12)7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
InChIKeyCEFDHZJVTNKCPI-UHFFFAOYSA-N
XLogP2.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 23024793
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
1-benzyl-5-chloropyrazole-4-carbaldehyde
CID 112756362
1-benzyl-3-(3-methoxythiophen-2-yl)pyrazole-4-carbaldehyde
CID 114798133
2-(1-benzyltriazol-4-yl)benzaldehyde
CID 86652420
1-benzyl-4-tert-butyl-3-ethylpyrazole
CID 20664182
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 144897485
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
1-benzyl-3-methyl-4-[(1Z,3Z)-penta-1,3-dienyl]pyrazole
CID 143458986
1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
CID 63275206
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde (CID 139675183) is 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccccc2)nc1CCl.
What is the InChIKey of 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde?
The InChIKey is CEFDHZJVTNKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c13-6-12-11(9-16)8-15(14-12)7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2.
What are the key properties of 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde?
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139675183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).