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

C14H16N4O4S — CID 3794290

IUPAC7-[(1,3-dimethylpyrazole-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(C)nc3C)C2SC1
InChIInChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)
InChIKeyAWXCAWOKUSEBGW-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.10
Rot. Bonds3

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

7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3794290) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 7-[(1,3-dimethylpyrazole-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-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3794290
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name7-[(1,3-dimethylpyrazole-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(C)nc3C)C2SC1
InChIInChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22)
InChIKeyAWXCAWOKUSEBGW-UHFFFAOYSA-N
XLogP0.10
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(6S,7S)-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 29089608
(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,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,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,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
7-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4773821
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027
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
(6S)-3-methyl-7-[(2-nitroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54081443
3-methyl-7-[(1-methylpyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 78439930
(6S)-3-methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54362234

Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-dimethylpyrazole-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-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3794290) is 7-[(1,3-dimethylpyrazole-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-dimethylpyrazole-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-dimethylpyrazole-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(C)nc3C)C2SC1.
What is the InChIKey of 7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AWXCAWOKUSEBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-6-5-23-13-9(12(20)18(13)10(6)14(21)22)15-11(19)8-4-17(3)16-7(8)2/h4,9,13H,5H2,1-3H3,(H,15,19)(H,21,22).
What are the key properties of 7-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(1,3-dimethylpyrazole-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 336.37 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-dimethylpyrazole-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 3794290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).