4-ethynyl-1-methylpyrazole-3-carbaldehyde

C7H6N2O — CID 178199926

IUPAC4-ethynyl-1-methylpyrazole-3-carbaldehyde
SMILESC#Cc1cn(C)nc1C=O
InChIInChI=1S/C7H6N2O/c1-3-6-4-9(2)8-7(6)5-10/h1,4-5H,2H3
InChIKeyKRDAAVPCFQLRPB-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.21
Rot. Bonds1

About 4-ethynyl-1-methylpyrazole-3-carbaldehyde

4-ethynyl-1-methylpyrazole-3-carbaldehyde (PubChem CID 178199926) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 4-ethynyl-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-ethynyl-1-methylpyrazole-3-carbaldehyde
PubChem CID178199926
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name4-ethynyl-1-methylpyrazole-3-carbaldehyde
SMILESC#Cc1cn(C)nc1C=O
InChIInChI=1S/C7H6N2O/c1-3-6-4-9(2)8-7(6)5-10/h1,4-5H,2H3
InChIKeyKRDAAVPCFQLRPB-UHFFFAOYSA-N
XLogP0.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-ethynyl-1-methylpyrazole-3-carbaldehyde (CID 178199926) is 4-ethynyl-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-ethynyl-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-ethynyl-1-methylpyrazole-3-carbaldehyde is C#Cc1cn(C)nc1C=O.
What is the InChIKey of 4-ethynyl-1-methylpyrazole-3-carbaldehyde?
The InChIKey is KRDAAVPCFQLRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-3-6-4-9(2)8-7(6)5-10/h1,4-5H,2H3.
What are the key properties of 4-ethynyl-1-methylpyrazole-3-carbaldehyde?
4-ethynyl-1-methylpyrazole-3-carbaldehyde has a molecular weight of 134.14 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 178199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).