7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H20N4O4S — CID 4766869

IUPAC7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)C2SC1
InChIInChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32)
InChIKeyFGWFXCNGWQJJSC-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.91
Rot. Bonds5

About 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4766869) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4766869
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)C2SC1
InChIInChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32)
InChIKeyFGWFXCNGWQJJSC-UHFFFAOYSA-N
XLogP2.91
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4766869) is 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)C2SC1.
What is the InChIKey of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FGWFXCNGWQJJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-14-13-33-23-19(22(30)28(23)20(14)24(31)32)25-21(29)17-12-27(16-10-6-3-7-11-16)26-18(17)15-8-4-2-5-9-15/h2-12,19,23H,13H2,1H3,(H,25,29)(H,31,32).
What are the key properties of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 460.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4766869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).