5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C14H14N2O — CID 83892552

IUPAC5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2ncc(C=O)c2C2CC2)cc1
InChIInChI=1S/C14H14N2O/c1-10-2-6-13(7-3-10)16-14(11-4-5-11)12(9-17)8-15-16/h2-3,6-9,11H,4-5H2,1H3
InChIKeyOYWBVBQROOAOPW-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.87
Rot. Bonds3

About 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde

5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 83892552) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID83892552
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2ncc(C=O)c2C2CC2)cc1
InChIInChI=1S/C14H14N2O/c1-10-2-6-13(7-3-10)16-14(11-4-5-11)12(9-17)8-15-16/h2-3,6-9,11H,4-5H2,1H3
InChIKeyOYWBVBQROOAOPW-UHFFFAOYSA-N
XLogP2.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.87
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 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 83892552) is 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2ncc(C=O)c2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is OYWBVBQROOAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-2-6-13(7-3-10)16-14(11-4-5-11)12(9-17)8-15-16/h2-3,6-9,11H,4-5H2,1H3.
What are the key properties of 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 226.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 83892552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).