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

C16H11N2O3- — CID 4745967

IUPAC4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
SMILESO=C([O-])c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C16H12N2O3/c19-15-10-14(11-4-2-1-3-5-11)17-18(15)13-8-6-12(7-9-13)16(20)21/h1-10,17H,(H,20,21)/p-1
InChIKeyMABSQLAZFKACAE-UHFFFAOYSA-M
MW279.28 g/mol
LogP1.20
Rot. Bonds3

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

4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate (PubChem CID 4745967) has the molecular formula C16H11N2O3- and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate.

Molecular Properties

Compound Name4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
PubChem CID4745967
Molecular FormulaC16H11N2O3-
Molecular Weight279.28 g/mol
Exact Mass279.08
IUPAC Name4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
SMILESO=C([O-])c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C16H12N2O3/c19-15-10-14(11-4-2-1-3-5-11)17-18(15)13-8-6-12(7-9-13)16(20)21/h1-10,17H,(H,20,21)/p-1
InChIKeyMABSQLAZFKACAE-UHFFFAOYSA-M
XLogP1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate
CID 19578500
2,5-diphenyl-1H-pyrazol-3-one;hydrochloride
CID 91989506
5-(3-oxo-2-phenyl-1H-pyrazol-5-yl)-2-phenyl-1H-pyrazol-3-one
CID 57221591
2-(4-ethoxyphenyl)-5-phenyl-1H-pyrazol-3-one
CID 107958349
5-(4-methoxyphenyl)-2-phenyl-1H-pyrazol-3-one
CID 751024
5-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-2-phenyl-1H-pyrazol-3-one
CID 68977445
2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 5311780
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840
CID 88791795
CID 88791795
5-[4-(3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-4H-pyrazol-3-one
CID 139222398
5-(dihydroxymethyl)-2-phenyl-1H-pyrazol-3-one
CID 57248062
2-cyclopentyl-5-phenyl-1H-pyrazol-3-one
CID 66020671

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The IUPAC name of 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate (CID 4745967) is 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate.
What is the SMILES notation for 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The canonical SMILES for 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate is O=C([O-])c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1.
What is the InChIKey of 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
The InChIKey is MABSQLAZFKACAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O3/c19-15-10-14(11-4-2-1-3-5-11)17-18(15)13-8-6-12(7-9-13)16(20)21/h1-10,17H,(H,20,21)/p-1.
What are the key properties of 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate?
4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate has a molecular weight of 279.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-5-phenyl-1H-pyrazol-2-yl)benzoate is sourced from PubChem (CID 4745967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).