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

C5H6N2O2 — CID 13436881

IUPAC5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde
SMILESCc1cc(=O)n(C=O)[nH]1
InChIInChI=1S/C5H6N2O2/c1-4-2-5(9)7(3-8)6-4/h2-3,6H,1H3
InChIKeySMPKPDRINLTYQE-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.48
Rot. Bonds1

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

5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde (PubChem CID 13436881) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde
PubChem CID13436881
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde
SMILESCc1cc(=O)n(C=O)[nH]1
InChIInChI=1S/C5H6N2O2/c1-4-2-5(9)7(3-8)6-4/h2-3,6H,1H3
InChIKeySMPKPDRINLTYQE-UHFFFAOYSA-N
XLogP-0.48
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.48
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

1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
CID 574489
1,3-dimethyl-1H-pyrazol-5-ol
CID 2766847
5-Methyl-2-propyl-1,2-dihydro-3H-pyrazol-3-one
CID 12385116
5-(fluoromethyl)-2-methyl-1H-pyrazol-3-one
CID 18784503
2-acetyl-5-methyl-1H-pyrazol-3-one
CID 3657858
1-ethyl-3-methyl-1H-pyrazol-5-ol
CID 4739005
1H-Pyrazol-5-ol, 3-methyl-1-(1-methylethyl)-
CID 12385114
2,2,5-trimethyl-1H-pyrazol-2-ium-3-one
CID 13637909
2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetonitrile
CID 21501952
2-(hydroxymethyl)-5-methyl-1H-pyrazol-3-one
CID 23368947
5-methyl-2-prop-2-enyl-1H-pyrazol-3-one
CID 54483912
2-methyl-5-oxo-1H-pyrazole-3-carbaldehyde
CID 83845348

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde?
The IUPAC name of 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde (CID 13436881) is 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde.
What is the SMILES notation for 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde?
The canonical SMILES for 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde is Cc1cc(=O)n(C=O)[nH]1.
What is the InChIKey of 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde?
The InChIKey is SMPKPDRINLTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-4-2-5(9)7(3-8)6-4/h2-3,6H,1H3.
What are the key properties of 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde?
5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde has a molecular weight of 126.11 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-1H-pyrazole-2-carbaldehyde is sourced from PubChem (CID 13436881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).