7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N9O6S2 — CID 3911740

About 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3911740) has the molecular formula C17H19N9O6S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 3911740
• Molecular Formula: C17H19N9O6S2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.09
• IUPAC Name: 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc([N+](=O)[O-])nn1C(C)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12
• InChI: InChI=1S/C17H19N9O6S2/c1-7-4-10(26(31)32)20-25(7)8(2)13(27)18-11-14(28)24-12(16(29)30)9(5-33-15(11)24)6-34-17-19-21-22-23(17)3/h4,8,11,15H,5-6H2,1-3H3,(H,18,27)(H,29,30)
• InChIKey: XXQHIEVIGDPRPS-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 191.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3911740) is 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12.

What is the InChIKey of 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XXQHIEVIGDPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O6S2/c1-7-4-10(26(31)32)20-25(7)8(2)13(27)18-11-14(28)24-12(16(29)30)9(5-33-15(11)24)6-34-17-19-21-22-23(17)3/h4,8,11,15H,5-6H2,1-3H3,(H,18,27)(H,29,30).

What are the key properties of 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of -0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3911740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).