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

C16H19BrN4O4S — CID 4773821

IUPAC7-[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
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C)c(Br)c3C)C2SC1
InChIInChI=1S/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKeyXUYFIZCSLJANOL-UHFFFAOYSA-N
MW443.32 g/mol
LogP1.41
Rot. Bonds5

About 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

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 (PubChem CID 4773821) has the molecular formula C16H19BrN4O4S and a molecular weight of 443.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID4773821
Molecular FormulaC16H19BrN4O4S
Molecular Weight443.32 g/mol
Exact Mass442.03
IUPAC Name7-[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
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C)c(Br)c3C)C2SC1
InChIInChI=1S/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25)
InChIKeyXUYFIZCSLJANOL-UHFFFAOYSA-N
XLogP1.41
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51618742
(6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 41302920
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
7-[(5-carboxy-5-hydroxypentanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 85140449
(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
(6S)-7-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54376817
(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)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51621985
(6R,7R)-3-(acetyloxymethyl)-7-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 92533430
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 154723746
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118496653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)O)N2C(=O)C(NC(=O)CCn3nc(C)c(Br)c3C)C2SC1.
What is the InChIKey of 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?
The InChIKey is XUYFIZCSLJANOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4S/c1-7-6-26-15-12(14(23)21(15)13(7)16(24)25)18-10(22)4-5-20-9(3)11(17)8(2)19-20/h12,15H,4-6H2,1-3H3,(H,18,22)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 443.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4773821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).