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

C17H14N2O3 — CID 19578500

IUPACmethyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)11-15(18-19)12-5-3-2-4-6-12/h2-11,18H,1H3
InChIKeyXJQPIPVJAZPNAW-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.62
Rot. Bonds3

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

methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate (PubChem CID 19578500) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
PubChem CID19578500
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C17H14N2O3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)11-15(18-19)12-5-3-2-4-6-12/h2-11,18H,1H3
InChIKeyXJQPIPVJAZPNAW-UHFFFAOYSA-N
XLogP2.62
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The IUPAC name of methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate (CID 19578500) is methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate is COC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1.
What is the InChIKey of methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The InChIKey is XJQPIPVJAZPNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-17(21)13-7-9-14(10-8-13)19-16(20)11-15(18-19)12-5-3-2-4-6-12/h2-11,18H,1H3.
What are the key properties of methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate is sourced from PubChem (CID 19578500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).