1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde

C13H14N2O — CID 112709323

IUPAC1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1CCc1ccccc1
InChIInChI=1S/C13H14N2O/c1-15-13(12(10-16)9-14-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyKMEIPQYLKWJLOM-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.02
Rot. Bonds4

About 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde

1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde (PubChem CID 112709323) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde
PubChem CID112709323
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde
SMILESCn1ncc(C=O)c1CCc1ccccc1
InChIInChI=1S/C13H14N2O/c1-15-13(12(10-16)9-14-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChIKeyKMEIPQYLKWJLOM-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
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 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde (CID 112709323) is 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde is Cn1ncc(C=O)c1CCc1ccccc1.
What is the InChIKey of 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde?
The InChIKey is KMEIPQYLKWJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-15-13(12(10-16)9-14-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde?
1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde has a molecular weight of 214.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenylethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 112709323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).