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

C5H6N2O — CID 4560244

IUPAC5-methyl-1H-pyrazole-3-carbaldehyde
SMILESCc1cc(C=O)n[nH]1
InChIInChI=1S/C5H6N2O/c1-4-2-5(3-8)7-6-4/h2-3H,1H3,(H,6,7)
InChIKeyCZAZDIRRZHGKBI-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.53
Rot. Bonds1

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

5-methyl-1H-pyrazole-3-carbaldehyde (PubChem CID 4560244) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 5-methyl-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1H-pyrazole-3-carbaldehyde
PubChem CID4560244
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name5-methyl-1H-pyrazole-3-carbaldehyde
SMILESCc1cc(C=O)n[nH]1
InChIInChI=1S/C5H6N2O/c1-4-2-5(3-8)7-6-4/h2-3H,1H3,(H,6,7)
InChIKeyCZAZDIRRZHGKBI-UHFFFAOYSA-N
XLogP0.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 5-methyl-1H-pyrazole-3-carbaldehyde (CID 4560244) is 5-methyl-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 5-methyl-1H-pyrazole-3-carbaldehyde is Cc1cc(C=O)n[nH]1.
What is the InChIKey of 5-methyl-1H-pyrazole-3-carbaldehyde?
The InChIKey is CZAZDIRRZHGKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-4-2-5(3-8)7-6-4/h2-3H,1H3,(H,6,7).
What are the key properties of 5-methyl-1H-pyrazole-3-carbaldehyde?
5-methyl-1H-pyrazole-3-carbaldehyde has a molecular weight of 110.12 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 4560244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).