1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde

C16H12ClN3O — CID 63278646

IUPAC1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccncc1
InChIInChI=1S/C16H12ClN3O/c17-15-3-1-12(2-4-15)9-20-10-14(11-21)16(19-20)13-5-7-18-8-6-13/h1-8,10-11H,9H2
InChIKeyHZTQUPRDWWJMPR-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.46
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde

1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde (PubChem CID 63278646) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
PubChem CID63278646
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccncc1
InChIInChI=1S/C16H12ClN3O/c17-15-3-1-12(2-4-15)9-20-10-14(11-21)16(19-20)13-5-7-18-8-6-13/h1-8,10-11H,9H2
InChIKeyHZTQUPRDWWJMPR-UHFFFAOYSA-N
XLogP3.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43328609
1-(2,4-dichlorophenyl)-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 43324340
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462
1-[(4-bromophenyl)methyl]-3-thiophen-3-ylpyrazole-4-carbaldehyde
CID 63276852
1-benzyl-3-(5-chlorothiophen-3-yl)pyrazole-4-carbaldehyde
CID 106758395
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 61266268
(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 6135623
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 91871478
3-(4-bromothiophen-2-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 107354825
1-[(3-chlorophenyl)methyl]-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758508

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde (CID 63278646) is 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccncc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde?
The InChIKey is HZTQUPRDWWJMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-15-3-1-12(2-4-15)9-20-10-14(11-21)16(19-20)13-5-7-18-8-6-13/h1-8,10-11H,9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde?
1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde has a molecular weight of 297.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-pyridin-4-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63278646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).