N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H18FN3O3S — CID 7081063

IUPACN-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12(23)22-18(14-3-7-15(19)8-4-14)11-17(20-22)13-5-9-16(10-6-13)21-26(2,24)25/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1
InChIKeyVKAGWPYDVFXYDY-GOSISDBHSA-N
MW375.43 g/mol
LogP2.89
Rot. Bonds4

About N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 7081063) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID7081063
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12(23)22-18(14-3-7-15(19)8-4-14)11-17(20-22)13-5-9-16(10-6-13)21-26(2,24)25/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1
InChIKeyVKAGWPYDVFXYDY-GOSISDBHSA-N
XLogP2.89
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S)-2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049124
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 8007212
N-[3-[(3R)-3-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081138
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
N-[4-[(3R)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049255
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 7081063) is N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VKAGWPYDVFXYDY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-12(23)22-18(14-3-7-15(19)8-4-14)11-17(20-22)13-5-9-16(10-6-13)21-26(2,24)25/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 375.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 7081063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).