4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde

C11H10N2O2 — CID 156613178

IUPAC4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde
SMILESCC1(C=O)C=NN(c2ccccc2)C1=O
InChIInChI=1S/C11H10N2O2/c1-11(8-14)7-12-13(10(11)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyZWAYJEXZAVGVMF-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.22
Rot. Bonds2

About 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde

4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde (PubChem CID 156613178) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde
PubChem CID156613178
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde
SMILESCC1(C=O)C=NN(c2ccccc2)C1=O
InChIInChI=1S/C11H10N2O2/c1-11(8-14)7-12-13(10(11)15)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyZWAYJEXZAVGVMF-UHFFFAOYSA-N
XLogP1.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carbaldehyde
CID 101031686
(5S,6R)-1,7-dimethyl-3,9-diphenyl-11-oxa-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,7-diene-4,10-dione
CID 27234921
acetaldehyde;iodobenzene
CID 159105616
4-bromo-4-methyl-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 118538366
(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
CID 95562569
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
5-(dimethylamino)-4,4-dihydroxy-2-phenylpyrazol-3-one
CID 15413209
4,5-dichloro-6-methoxy-5-methyl-2-phenyl-4H-pyridazin-3-one
CID 89336984
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde (CID 156613178) is 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde is CC1(C=O)C=NN(c2ccccc2)C1=O.
What is the InChIKey of 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is ZWAYJEXZAVGVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-11(8-14)7-12-13(10(11)15)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde?
4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 156613178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).