1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde

C20H19ClN2O — CID 91871478

IUPAC1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1
InChIInChI=1S/C20H19ClN2O/c1-14(2)11-15-3-5-16(6-4-15)20-17(13-24)12-23(22-20)19-9-7-18(21)8-10-19/h3-10,12-14H,11H2,1-2H3
InChIKeyKRDOFKGQHNRJRJ-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.20
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde

1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 91871478) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID91871478
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1
InChIInChI=1S/C20H19ClN2O/c1-14(2)11-15-3-5-16(6-4-15)20-17(13-24)12-23(22-20)19-9-7-18(21)8-10-19/h3-10,12-14H,11H2,1-2H3
InChIKeyKRDOFKGQHNRJRJ-UHFFFAOYSA-N
XLogP5.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.20
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

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 43324213
3-(4-chlorophenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 43328609
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679150
3-(3-chlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43324124
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)pyrazole-4-carbaldehyde
CID 106758345
1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093
1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43324048

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde (CID 91871478) is 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde is CC(C)Cc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is KRDOFKGQHNRJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-14(2)11-15-3-5-16(6-4-15)20-17(13-24)12-23(22-20)19-9-7-18(21)8-10-19/h3-10,12-14H,11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde?
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 338.84 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 91871478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).