3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde

C17H14N2O2 — CID 766762

IUPAC3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-13-16(12-20)17(21)19(15-10-6-3-7-11-15)18(13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyVZUHAWDVPVESSW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.75
Rot. Bonds3

About 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde

3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde (PubChem CID 766762) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde
PubChem CID766762
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde
SMILESCc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H14N2O2/c1-13-16(12-20)17(21)19(15-10-6-3-7-11-15)18(13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyVZUHAWDVPVESSW-UHFFFAOYSA-N
XLogP2.75
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.75
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

Feprazone
CID 35455
2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
CID 70371
Diantipyrylmethane
CID 96229
1,2-Diphenyl-3,5-pyrazolidinedione
CID 17561
1,2-Dihydro-1,4,5-trimethyl-2-phenyl-3H-pyrazol-3-one
CID 201234
5-methyl-3-oxo-N,2-diphenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 2384714
5-methyl-1,2-diphenyl-1,2-dihydro-3H-pyrazol-3-one
CID 802103
3-Pyrazolin-5-one, 4-butyl-1,2-diphenyl-3-methoxy-
CID 213909
Forbisen
CID 10604
3,5-Pyrazolidinedione, 1,2-diphenyl-4-isopropylidene-
CID 96342
5-Hydroxy-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 687977
1-Methyl-2,5-diphenyl-1,2-dihydro-3h-pyrazol-3-one
CID 245744

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde (CID 766762) is 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde is Cc1c(C=O)c(=O)n(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde?
The InChIKey is VZUHAWDVPVESSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-13-16(12-20)17(21)19(15-10-6-3-7-11-15)18(13)14-8-4-2-5-9-14/h2-12H,1H3.
What are the key properties of 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde?
3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde has a molecular weight of 278.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-1,2-diphenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 766762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).