3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde

C10H8N2O2 — CID 91623001

IUPAC3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C10H8N2O2/c13-6-8-9(11-12-10(8)14)7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
InChIKeyDAIJFBPZINLXML-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.18
Rot. Bonds2

About 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde

3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde (PubChem CID 91623001) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde
PubChem CID91623001
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C10H8N2O2/c13-6-8-9(11-12-10(8)14)7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
InChIKeyDAIJFBPZINLXML-UHFFFAOYSA-N
XLogP1.18
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-1H-pyrazol-5-ol
CID 594763
3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 1202215
5-Phenethyl-2H-pyrazol-3-ol
CID 1518883
4-Amino-5-phenyl-1,2-dihydropyrazol-3-one
CID 283919
6-(4-Methylphenyl)-1,2-dihydropyridazine-3,4-dione
CID 390366
4-(2-aminoethyl)-5-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 4715335
4-Fluoro-3-hydroxy-5-phenylpyrazole
CID 12859028
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
4-Methyl-5-phenyl-2,3-dihydro-1h-pyrazol-3-one
CID 11321248
1,4-Dimethyl-5-phenyl-1H-pyrazol-3-ol
CID 13014975
Dihydroxyphenylpyrazole
CID 17995901
4-Fluoro-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 12859029

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde?
The IUPAC name of 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde (CID 91623001) is 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde.
What is the SMILES notation for 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde?
The canonical SMILES for 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde is O=Cc1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde?
The InChIKey is DAIJFBPZINLXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-6-8-9(11-12-10(8)14)7-4-2-1-3-5-7/h1-6H,(H2,11,12,14).
What are the key properties of 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde?
3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde has a molecular weight of 188.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-phenyl-1,2-dihydropyrazole-4-carbaldehyde is sourced from PubChem (CID 91623001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).