4-methyl-1H-pyrazole-5-carbaldehyde

C5H6N2O — CID 15906386

IUPAC4-methyl-1H-pyrazole-5-carbaldehyde
SMILESCc1cn[nH]c1C=O
InChIInChI=1S/C5H6N2O/c1-4-2-6-7-5(4)3-8/h2-3H,1H3,(H,6,7)
InChIKeyMHLFPJZIBXEVSD-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.53
Rot. Bonds1

About 4-methyl-1H-pyrazole-5-carbaldehyde

4-methyl-1H-pyrazole-5-carbaldehyde (PubChem CID 15906386) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 4-methyl-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-methyl-1H-pyrazole-5-carbaldehyde
PubChem CID15906386
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name4-methyl-1H-pyrazole-5-carbaldehyde
SMILESCc1cn[nH]c1C=O
InChIInChI=1S/C5H6N2O/c1-4-2-6-7-5(4)3-8/h2-3H,1H3,(H,6,7)
InChIKeyMHLFPJZIBXEVSD-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 4-methyl-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 4-methyl-1H-pyrazole-5-carbaldehyde (CID 15906386) is 4-methyl-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-methyl-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 4-methyl-1H-pyrazole-5-carbaldehyde is Cc1cn[nH]c1C=O.
What is the InChIKey of 4-methyl-1H-pyrazole-5-carbaldehyde?
The InChIKey is MHLFPJZIBXEVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-4-2-6-7-5(4)3-8/h2-3H,1H3,(H,6,7).
What are the key properties of 4-methyl-1H-pyrazole-5-carbaldehyde?
4-methyl-1H-pyrazole-5-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 4-methyl-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 15906386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).