5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid

C18H16N2O4 — CID 129086932

IUPAC5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(C2=NN(c3ccccc3)C(C(=O)O)C2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)13-9-7-12(8-10-13)15-11-16(17(21)22)20(19-15)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,22)
InChIKeyJTOUQMNRFKTYIN-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.54
Rot. Bonds4

About 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid

5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 129086932) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID129086932
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCOC(=O)c1ccc(C2=NN(c3ccccc3)C(C(=O)O)C2)cc1
InChIInChI=1S/C18H16N2O4/c1-24-18(23)13-9-7-12(8-10-13)15-11-16(17(21)22)20(19-15)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,22)
InChIKeyJTOUQMNRFKTYIN-UHFFFAOYSA-N
XLogP2.54
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid (CID 129086932) is 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid is COC(=O)c1ccc(C2=NN(c3ccccc3)C(C(=O)O)C2)cc1.
What is the InChIKey of 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is JTOUQMNRFKTYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-18(23)13-9-7-12(8-10-13)15-11-16(17(21)22)20(19-15)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3,(H,21,22).
What are the key properties of 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid?
5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycarbonylphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 129086932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).