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

C18H19N3O4S — CID 155517861

IUPAC[3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-6-8-14(9-7-12)18-11-17(20-21(18)13(2)22)15-4-3-5-16(10-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyQKLBYWJMKXBNLZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.27
Rot. Bonds4

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

[3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155517861) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155517861
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name[3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1
InChIInChI=1S/C18H19N3O4S/c1-12-6-8-14(9-7-12)18-11-17(20-21(18)13(2)22)15-4-3-5-16(10-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24)
InChIKeyQKLBYWJMKXBNLZ-UHFFFAOYSA-N
XLogP2.27
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5S)-3-(2,5-difluorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 24901498
[4-[2-Acetyl-5-(4-methoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl] sulfamate
CID 155547275
[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-[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-(2,5-Difluoro-phenyl)-5-(3-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 10236645
1-[3-(4-Hydroxy-phenyl)-5-p-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135514579
1-[3-(4-Hydroxy-phenyl)-5-m-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135483618
[4-[2-Acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155513481

Frequently Asked Questions

What is the IUPAC name of [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155517861) is [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(C)cc1.
What is the InChIKey of [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is QKLBYWJMKXBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-6-8-14(9-7-12)18-11-17(20-21(18)13(2)22)15-4-3-5-16(10-15)25-26(19,23)24/h3-10,18H,11H2,1-2H3,(H2,19,23,24).
What are the key properties of [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate has a molecular weight of 373.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).