[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate

C17H16N4O6S — CID 155519026

IUPAC[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O6S/c1-11(22)20-17(12-5-7-14(8-6-12)21(23)24)10-16(19-20)13-3-2-4-15(9-13)27-28(18,25)26/h2-9,17H,10H2,1H3,(H2,18,25,26)
InChIKeyHBPHIUXKEUWKLO-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.87
Rot. Bonds5

About [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate

[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155519026) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155519026
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O6S/c1-11(22)20-17(12-5-7-14(8-6-12)21(23)24)10-16(19-20)13-3-2-4-15(9-13)27-28(18,25)26/h2-9,17H,10H2,1H3,(H2,18,25,26)
InChIKeyHBPHIUXKEUWKLO-UHFFFAOYSA-N
XLogP1.87
TPSA145.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155519026) is [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is HBPHIUXKEUWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-11(22)20-17(12-5-7-14(8-6-12)21(23)24)10-16(19-20)13-3-2-4-15(9-13)27-28(18,25)26/h2-9,17H,10H2,1H3,(H2,18,25,26).
What are the key properties of [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate has a molecular weight of 404.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155519026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).