1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

C14H15ClN2O2 — CID 112679150

IUPAC1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(-c2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C14H15ClN2O2/c1-10(9-19-2)14-11(8-18)7-17(16-14)13-5-3-12(15)4-6-13/h3-8,10H,9H2,1-2H3
InChIKeyNONYOAMPUVSNNA-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde

1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 112679150) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
PubChem CID112679150
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
SMILESCOCC(C)c1nn(-c2ccc(Cl)cc2)cc1C=O
InChIInChI=1S/C14H15ClN2O2/c1-10(9-19-2)14-11(8-18)7-17(16-14)13-5-3-12(15)4-6-13/h3-8,10H,9H2,1-2H3
InChIKeyNONYOAMPUVSNNA-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.09
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

1-(3,5-dimethylphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 115996139
1-(3-methoxyphenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 114798287
1-(3-fluorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679187
1-(4-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 91871478
1-(3-chlorophenyl)-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
CID 63162667
1-cyclohexyl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679178
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
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
ethyl 4-formyl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 28811405
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-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde (CID 112679150) is 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is COCC(C)c1nn(-c2ccc(Cl)cc2)cc1C=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is NONYOAMPUVSNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-10(9-19-2)14-11(8-18)7-17(16-14)13-5-3-12(15)4-6-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde?
1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 112679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).