3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde

C12H11ClN2O — CID 115093132

IUPAC3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C12H11ClN2O/c1-15-12(8-16)7-11(14-15)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyUMBGTPANTOQFEB-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.48
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde

3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde (PubChem CID 115093132) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
PubChem CID115093132
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C12H11ClN2O/c1-15-12(8-16)7-11(14-15)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyUMBGTPANTOQFEB-UHFFFAOYSA-N
XLogP2.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-ethenyl-1-methylpyrazole
CID 154693107
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carbaldehyde
CID 115093118
3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
CID 115093064
3-[2-(dimethylamino)ethyl]-1-methylpyrazole-5-carbaldehyde
CID 83817035
1-methyl-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carbaldehyde
CID 84761443
[3-[(3-chlorophenyl)methyl]-1-methylpyrazol-5-yl]methanamine
CID 115092957
4-chloro-6-[(4-chlorophenyl)methyl]-2-methylpyrimidine
CID 121205787
4-[[5-(aminomethyl)-1-methylpyrazol-3-yl]methyl]phenol
CID 115093107
5-(chloromethyl)-3-[(4-chlorophenyl)methyl]-1-methyl-1,2,4-triazole
CID 15917217
5-[(4-chlorophenyl)methyl]-2-methyl-4-pyrrol-1-yl-1,2,4-triazol-3-one
CID 10850938
5-(4-chlorophenyl)-1-propylpyrazole-3-carbaldehyde
CID 122476934
[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594081

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde (CID 115093132) is 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde is Cn1nc(Cc2ccc(Cl)cc2)cc1C=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The InChIKey is UMBGTPANTOQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-15-12(8-16)7-11(14-15)6-9-2-4-10(13)5-3-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde has a molecular weight of 234.69 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 115093132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).