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

C18H16F3N3O4S — CID 155561568

IUPAC[4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4S/c1-11(25)24-17(13-2-6-14(7-3-13)18(19,20)21)10-16(23-24)12-4-8-15(9-5-12)28-29(22,26)27/h2-9,17H,10H2,1H3,(H2,22,26,27)
InChIKeyKDPCOXOOFWCXPK-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.99
Rot. Bonds4

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

[4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (PubChem CID 155561568) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
PubChem CID155561568
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name[4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
SMILESCC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O4S/c1-11(25)24-17(13-2-6-14(7-3-13)18(19,20)21)10-16(23-24)12-4-8-15(9-5-12)28-29(22,26)27/h2-9,17H,10H2,1H3,(H2,22,26,27)
InChIKeyKDPCOXOOFWCXPK-UHFFFAOYSA-N
XLogP2.99
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[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
1-[3-(4-Hydroxy-phenyl)-5-p-tolyl-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 135514579
1-[5-(4-Methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2879720
1-[3-(4-Fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25146138
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
[4-[2-Acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155514970
[3-[2-Acetyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl] sulfamate
CID 155517861

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The IUPAC name of [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate (CID 155561568) is [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The canonical SMILES for [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
The InChIKey is KDPCOXOOFWCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-11(25)24-17(13-2-6-14(7-3-13)18(19,20)21)10-16(23-24)12-4-8-15(9-5-12)28-29(22,26)27/h2-9,17H,10H2,1H3,(H2,22,26,27).
What are the key properties of [4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate?
[4-[2-acetyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate has a molecular weight of 427.40 g/mol, XLogP of 2.99, 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-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenyl] sulfamate is sourced from PubChem (CID 155561568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).