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

C12H10Cl2N2O — CID 63278998

IUPAC5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2cccc(Cl)c2)c(Cl)c1C=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-11(7-17)12(14)16(15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyYCQPXPXWFICTTA-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.36
Rot. Bonds3

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

5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde (PubChem CID 63278998) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
PubChem CID63278998
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde
SMILESCc1nn(Cc2cccc(Cl)c2)c(Cl)c1C=O
InChIInChI=1S/C12H10Cl2N2O/c1-8-11(7-17)12(14)16(15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyYCQPXPXWFICTTA-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.36
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

5-chloro-1-[(3-chlorophenyl)methyl]-3-propylpyrazole-4-carbaldehyde
CID 63278953
4-bromo-1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128432
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
1-[(3-chlorophenyl)methyl]-4-cyano-3-methylpyrazole-5-sulfonyl chloride
CID 116647186
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 82920650
3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 79225299
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde (CID 63278998) is 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde is Cc1nn(Cc2cccc(Cl)c2)c(Cl)c1C=O.
What is the InChIKey of 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde?
The InChIKey is YCQPXPXWFICTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-8-11(7-17)12(14)16(15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde?
5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde has a molecular weight of 269.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-chlorophenyl)methyl]-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63278998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).