prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate

C21H20N2O2 — CID 10860542

IUPACprop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
SMILESC=CCOC(=O)c1cnn(-c2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C21H20N2O2/c1-2-15-25-21(24)19-16-22-23(18-11-7-4-8-12-18)20(19)14-13-17-9-5-3-6-10-17/h2-12,16H,1,13-15H2
InChIKeyRUHMQNICLWTPCZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.00
Rot. Bonds7

About prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate

prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 10860542) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
PubChem CID10860542
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Nameprop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
SMILESC=CCOC(=O)c1cnn(-c2ccccc2)c1CCc1ccccc1
InChIInChI=1S/C21H20N2O2/c1-2-15-25-21(24)19-16-22-23(18-11-7-4-8-12-18)20(19)14-13-17-9-5-3-6-10-17/h2-12,16H,1,13-15H2
InChIKeyRUHMQNICLWTPCZ-UHFFFAOYSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate (CID 10860542) is prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate is C=CCOC(=O)c1cnn(-c2ccccc2)c1CCc1ccccc1.
What is the InChIKey of prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is RUHMQNICLWTPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-15-25-21(24)19-16-22-23(18-11-7-4-8-12-18)20(19)14-13-17-9-5-3-6-10-17/h2-12,16H,1,13-15H2.
What are the key properties of prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate?
prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 10860542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).