[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

C25H19F3N4O7S — CID 86603874

About [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate

[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (PubChem CID 86603874) has the molecular formula C25H19F3N4O7S and a molecular weight of 576.51 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
• PubChem CID: 86603874
• Molecular Formula: C25H19F3N4O7S
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.09
• IUPAC Name: [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc2)cc1
• InChI: InChI=1S/C25H19F3N4O7S/c1-16-2-6-18(7-3-16)22-14-23(25(26,27)28)29-31(22)19-8-12-21(13-9-19)40(36,37)30-24(33)39-20-10-4-17(5-11-20)15-38-32(34)35/h2-14H,15H2,1H3,(H,30,33)
• InChIKey: KCVOPONTLKNQJQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 142.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The IUPAC name of [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate (CID 86603874) is [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate.

What is the SMILES notation for [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The canonical SMILES for [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)Oc3ccc(CO[N+](=O)[O-])cc3)cc2)cc1.

What is the InChIKey of [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

The InChIKey is KCVOPONTLKNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O7S/c1-16-2-6-18(7-3-16)22-14-23(25(26,27)28)29-31(22)19-8-12-21(13-9-19)40(36,37)30-24(33)39-20-10-4-17(5-11-20)15-38-32(34)35/h2-14H,15H2,1H3,(H,30,33).

What are the key properties of [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate?

[4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate has a molecular weight of 576.51 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl] N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 86603874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).