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

C17H16ClN3O4S — CID 155554140

IUPAC[4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-3-2-4-14(18)9-13)10-16(20-21)12-5-7-15(8-6-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyRVFWMPGFWCBERG-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.62
Rot. Bonds4

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

[4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155554140) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155554140
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC Name[4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-3-2-4-14(18)9-13)10-16(20-21)12-5-7-15(8-6-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24)
InChIKeyRVFWMPGFWCBERG-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-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 9883349
[4-[2-Acetyl-3-(2,5-dichlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155527483
[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-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155557875
[3-[2-Acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155558747
[4-[2-Acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155561568
1-[3-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 4298702
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
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-1-propionyl-4,5-dihydro-1H-pyrazole
CID 4115381
1-[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 12692720

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155554140) is [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1cccc(Cl)c1.
What is the InChIKey of [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is RVFWMPGFWCBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-11(22)21-17(13-3-2-4-14(18)9-13)10-16(20-21)12-5-7-15(8-6-12)25-26(19,23)24/h2-9,17H,10H2,1H3,(H2,19,23,24).
What are the key properties of [4-[2-acetyl-3-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[4-[2-acetyl-3-(3-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-(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155554140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).