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

C20H20N4O4S — CID 4773168

IUPAC7-[(3,5-dimethyl-1-phenylpyrazole-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)c3c(C)nn(-c4ccccc4)c3C)C2SC1
InChIInChI=1S/C20H20N4O4S/c1-10-9-29-19-15(18(26)23(19)16(10)20(27)28)21-17(25)14-11(2)22-24(12(14)3)13-7-5-4-6-8-13/h4-8,15,19H,9H2,1-3H3,(H,21,25)(H,27,28)
InChIKeyURELCQLYZQIKOC-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.86
Rot. Bonds4

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

7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4773168) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4773168
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name7-[(3,5-dimethyl-1-phenylpyrazole-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)c3c(C)nn(-c4ccccc4)c3C)C2SC1
InChIInChI=1S/C20H20N4O4S/c1-10-9-29-19-15(18(26)23(19)16(10)20(27)28)21-17(25)14-11(2)22-24(12(14)3)13-7-5-4-6-8-13/h4-8,15,19H,9H2,1-3H3,(H,21,25)(H,27,28)
InChIKeyURELCQLYZQIKOC-UHFFFAOYSA-N
XLogP1.86
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethyl-1-phenylpyrazole-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-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4773168) is 7-[(3,5-dimethyl-1-phenylpyrazole-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-[(3,5-dimethyl-1-phenylpyrazole-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-[(3,5-dimethyl-1-phenylpyrazole-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)c3c(C)nn(-c4ccccc4)c3C)C2SC1.
What is the InChIKey of 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is URELCQLYZQIKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-10-9-29-19-15(18(26)23(19)16(10)20(27)28)21-17(25)14-11(2)22-24(12(14)3)13-7-5-4-6-8-13/h4-8,15,19H,9H2,1-3H3,(H,21,25)(H,27,28).
What are the key properties of 7-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(3,5-dimethyl-1-phenylpyrazole-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 412.47 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethyl-1-phenylpyrazole-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 4773168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).