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

C17H16ClN3O4S — CID 155557875

IUPAC[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(14-4-2-3-5-15(14)18)10-16(20-21)12-6-8-13(9-7-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyQJJDIUNMMGRAIA-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.62
Rot. Bonds4

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

[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155557875) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155557875
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(14-4-2-3-5-15(14)18)10-16(20-21)12-6-8-13(9-7-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyQJJDIUNMMGRAIA-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

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Related Compounds

1-[(3S)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97352504
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-fluorophenyl)methanone
CID 3610997
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7220051
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429738
N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11237520
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
N-[2-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053191
1-[3-(2-hydroxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3162036
ethyl 1-[2-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46029827

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155557875) is [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1Cl.
What is the InChIKey of [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is QJJDIUNMMGRAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-11(22)21-17(14-4-2-3-5-15(14)18)10-16(20-21)12-6-8-13(9-7-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24).
What are the key properties of [4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[4-[2-acetyl-3-(2-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-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155557875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).