1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde

C15H13ClN4O — CID 106758508

IUPAC1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
SMILESCn1nccc1-c1nn(Cc2cccc(Cl)c2)cc1C=O
InChIInChI=1S/C15H13ClN4O/c1-19-14(5-6-17-19)15-12(10-21)9-20(18-15)8-11-3-2-4-13(16)7-11/h2-7,9-10H,8H2,1H3
InChIKeyWVIQYOZDTQGAKA-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde

1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde (PubChem CID 106758508) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
PubChem CID106758508
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
SMILESCn1nccc1-c1nn(Cc2cccc(Cl)c2)cc1C=O
InChIInChI=1S/C15H13ClN4O/c1-19-14(5-6-17-19)15-12(10-21)9-20(18-15)8-11-3-2-4-13(16)7-11/h2-7,9-10H,8H2,1H3
InChIKeyWVIQYOZDTQGAKA-UHFFFAOYSA-N
XLogP2.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methylphenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazol-4-amine
CID 106758609
1-benzyl-3-(2-methylpyrazol-3-yl)pyrazol-4-amine
CID 106758588
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758345
3-(furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 63275337
3-(3-chlorophenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266481
1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
CID 63275206
1-(2-methylphenyl)-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758363
1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 63278646
1-[(3-fluorophenyl)methyl]-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 63279058
1-[(3-chlorophenyl)methyl]-3,4-dimethylpyrazole
CID 143458745
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
methyl 3-[(4-formyl-3-phenylpyrazol-1-yl)methyl]benzoate
CID 19619706

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde (CID 106758508) is 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde is Cn1nccc1-c1nn(Cc2cccc(Cl)c2)cc1C=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is WVIQYOZDTQGAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-19-14(5-6-17-19)15-12(10-21)9-20(18-15)8-11-3-2-4-13(16)7-11/h2-7,9-10H,8H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde?
1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 300.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 106758508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).