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

C17H16ClN3O4S — CID 155513481

IUPAC[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-2-6-14(18)7-3-13)10-16(20-21)12-4-8-15(9-5-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyRJZGMGAAMZVUBB-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.62
Rot. Bonds4

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

[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155513481) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155513481
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-2-6-14(18)7-3-13)10-16(20-21)12-4-8-15(9-5-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyRJZGMGAAMZVUBB-UHFFFAOYSA-N
XLogP2.62
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155513481) is [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is RJZGMGAAMZVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-2-6-14(18)7-3-13)10-16(20-21)12-4-8-15(9-5-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24).
What are the key properties of [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate has a molecular weight of 393.85 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).