5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde

C11H10N2O2 — CID 687977

IUPAC5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=O
InChIInChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyRWBBDSAYSNJJHM-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.29
Rot. Bonds2

About 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde

5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde (PubChem CID 687977) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
PubChem CID687977
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C=O
InChIInChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,12H,1H3
InChIKeyRWBBDSAYSNJJHM-UHFFFAOYSA-N
XLogP1.29
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335
2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
CID 70371
5-Methyl-2-phenyl-2H-pyrazole-3,4-dione 4-oxime
CID 608928
6-hydroxy-2-phenylpyridazin-3(2H)-one
CID 74333
1,2-Dihydro-1,4,5-trimethyl-2-phenyl-3H-pyrazol-3-one
CID 201234
3-tert-butyl-1-phenyl-1H-pyrazol-5-ol
CID 849362
5-methyl-3-oxo-N,2-diphenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 2384714
methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
CID 715399
4-(2-hydroxyethyl)-5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 2763690
2-Phenyl-1,2,4,5,6,7-hexahydro-indazol-3-one
CID 3116175
3-hydroxy-4-methyl-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 617753
1,2-Dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 604673

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde (CID 687977) is 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde is Cc1[nH]n(-c2ccccc2)c(=O)c1C=O.
What is the InChIKey of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is RWBBDSAYSNJJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,12H,1H3.
What are the key properties of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde?
5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 202.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 687977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).