2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate

C20H20N2O3 — CID 1474527

IUPAC2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H20N2O3/c1-14-8-10-16(11-9-14)20(24)25-13-12-18-15(2)21-22(19(18)23)17-6-4-3-5-7-17/h3-11,21H,12-13H2,1-2H3
InChIKeyPNRJHSVXGVENLZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.18
Rot. Bonds5

About 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate

2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate (PubChem CID 1474527) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate
PubChem CID1474527
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H20N2O3/c1-14-8-10-16(11-9-14)20(24)25-13-12-18-15(2)21-22(19(18)23)17-6-4-3-5-7-17/h3-11,21H,12-13H2,1-2H3
InChIKeyPNRJHSVXGVENLZ-UHFFFAOYSA-N
XLogP3.18
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate?
The IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate (CID 1474527) is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate.
What is the SMILES notation for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate?
The canonical SMILES for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCc2c(C)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate?
The InChIKey is PNRJHSVXGVENLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-8-10-16(11-9-14)20(24)25-13-12-18-15(2)21-22(19(18)23)17-6-4-3-5-7-17/h3-11,21H,12-13H2,1-2H3.
What are the key properties of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate?
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate has a molecular weight of 336.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl 4-methylbenzoate is sourced from PubChem (CID 1474527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).