3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H13N4O4S- — CID 78439930

IUPAC3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1
InChIInChI=1S/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)14-10(18)7-3-4-16(2)15-7/h3-4,8,12H,5H2,1-2H3,(H,14,18)(H,20,21)/p-1
InChIKeyILTWKXWHLKKWPC-UHFFFAOYSA-M
MW321.34 g/mol
LogP-1.54
Rot. Bonds3

About 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 78439930) has the molecular formula C13H13N4O4S- and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID78439930
Molecular FormulaC13H13N4O4S-
Molecular Weight321.34 g/mol
Exact Mass321.07
IUPAC Name3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1
InChIInChI=1S/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)14-10(18)7-3-4-16(2)15-7/h3-4,8,12H,5H2,1-2H3,(H,14,18)(H,20,21)/p-1
InChIKeyILTWKXWHLKKWPC-UHFFFAOYSA-M
XLogP-1.54
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S,7R)-7-[(1-ethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7026713
(6S,7S)-7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7028887
7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3794290
sodium (6R,7R)-7-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23680108
3-methyl-7-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-N-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 4773644
sodium (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91618183
(6R,7S)-3-methyl-7-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51390704
(6R,7S)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389493
(6R,7R)-7-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51389491
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6R,7R)-7-[[(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175675291
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 78439930) is 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)c3ccn(C)n3)C2SC1.
What is the InChIKey of 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ILTWKXWHLKKWPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N4O4S/c1-6-5-22-12-8(11(19)17(12)9(6)13(20)21)14-10(18)7-3-4-16(2)15-7/h3-4,8,12H,5H2,1-2H3,(H,14,18)(H,20,21)/p-1.
What are the key properties of 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 321.34 g/mol, XLogP of -1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 78439930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).