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

C14H16N2O3 — CID 10706457

IUPACethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H16N2O3/c1-3-19-13(17)9-12-10(2)15-16(14(12)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyQTPXAKIZGFHVLH-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.98
Rot. Bonds4

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

ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate (PubChem CID 10706457) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate
PubChem CID10706457
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate
SMILESCCOC(=O)CC1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H16N2O3/c1-3-19-13(17)9-12-10(2)15-16(14(12)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyQTPXAKIZGFHVLH-UHFFFAOYSA-N
XLogP1.98
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate (CID 10706457) is ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate is CCOC(=O)CC1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate?
The InChIKey is QTPXAKIZGFHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-13(17)9-12-10(2)15-16(14(12)18)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate?
ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)acetate is sourced from PubChem (CID 10706457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).