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

C5H6N2O2 — CID 83845349

IUPAC2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESCn1[nH]c(C=O)cc1=O
InChIInChI=1S/C5H6N2O2/c1-7-5(9)2-4(3-8)6-7/h2-3,6H,1H3
InChIKeySTDWOWWTAXKOPZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.47
Rot. Bonds1

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

2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde (PubChem CID 83845349) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde
PubChem CID83845349
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Name2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESCn1[nH]c(C=O)cc1=O
InChIInChI=1S/C5H6N2O2/c1-7-5(9)2-4(3-8)6-7/h2-3,6H,1H3
InChIKeySTDWOWWTAXKOPZ-UHFFFAOYSA-N
XLogP-0.47
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 ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde (CID 83845349) is 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde is Cn1[nH]c(C=O)cc1=O.
What is the InChIKey of 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The InChIKey is STDWOWWTAXKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-7-5(9)2-4(3-8)6-7/h2-3,6H,1H3.
What are the key properties of 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde?
2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde has a molecular weight of 126.11 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 83845349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).