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

C17H15Cl2N3O4S — CID 155527483

IUPAC[4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2N3O4S/c1-10(23)22-17(14-8-12(18)4-7-15(14)19)9-16(21-22)11-2-5-13(6-3-11)26-27(20,24)25/h2-8,17H,9H2,1H3,(H2,20,24,25)
InChIKeyHJHPMKAERBOCJC-UHFFFAOYSA-N
MW428.30 g/mol
LogP3.27
Rot. Bonds4

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

[4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155527483) has the molecular formula C17H15Cl2N3O4S and a molecular weight of 428.30 g/mol. Its IUPAC name is [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155527483
Molecular FormulaC17H15Cl2N3O4S
Molecular Weight428.30 g/mol
Exact Mass427.02
IUPAC Name[4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2N3O4S/c1-10(23)22-17(14-8-12(18)4-7-15(14)19)9-16(21-22)11-2-5-13(6-3-11)26-27(20,24)25/h2-8,17H,9H2,1H3,(H2,20,24,25)
InChIKeyHJHPMKAERBOCJC-UHFFFAOYSA-N
XLogP3.27
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 9883349
[4-(2-Acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] sulfamate
CID 155549753
[3-[2-Acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155550021
[4-[2-Acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155554140
[4-[2-Acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155557875
3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol
CID 5288685
1-[5-(4-Chloro-phenyl)-3-(4-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3391493
1-[5-(3-Chloro-phenyl)-3-(4-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135497038
1-[5-(2-Chloro-phenyl)-3-(4-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135499808
[4-[2-Acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155513481
[4-[2-Acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155514970
[3-[2-Acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155518180

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155527483) is [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cc(Cl)ccc1Cl.
What is the InChIKey of [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is HJHPMKAERBOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4S/c1-10(23)22-17(14-8-12(18)4-7-15(14)19)9-16(21-22)11-2-5-13(6-3-11)26-27(20,24)25/h2-8,17H,9H2,1H3,(H2,20,24,25).
What are the key properties of [4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[4-[2-acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate has a molecular weight of 428.30 g/mol, XLogP of 3.27, 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-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155527483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).