[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate

C19H18N2O3 — CID 7980173

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C19H18N2O3/c1-14-7-9-16(10-8-14)19(23)24-13-18(22)21-12-11-17(20-21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyDCKUFPHVPPIJMX-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.79
Rot. Bonds4

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate (PubChem CID 7980173) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate
PubChem CID7980173
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1
InChIInChI=1S/C19H18N2O3/c1-14-7-9-16(10-8-14)19(23)24-13-18(22)21-12-11-17(20-21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3
InChIKeyDCKUFPHVPPIJMX-UHFFFAOYSA-N
XLogP2.79
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate (CID 7980173) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate?
The InChIKey is DCKUFPHVPPIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14-7-9-16(10-8-14)19(23)24-13-18(22)21-12-11-17(20-21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate is sourced from PubChem (CID 7980173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).