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

C20H22FN3O3S — CID 3253965

IUPACN-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(16-9-4-5-10-17(16)21)12-18(22-24)14-7-6-8-15(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3
InChIKeyREZKCVOSBMVBGU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.53
Rot. Bonds5

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

N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 3253965) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID3253965
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(16-9-4-5-10-17(16)21)12-18(22-24)14-7-6-8-15(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3
InChIKeyREZKCVOSBMVBGU-UHFFFAOYSA-N
XLogP3.53
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[3-[(3S)-2-(2-methylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081200
N-[3-[(3R)-3-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081138
N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081179
N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049197
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6977867
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785519
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327
N-[4-[(3R)-3-(2-fluorophenyl)-2-(2-methoxyacetyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51967709
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 3253965) is N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccccc1F.
What is the InChIKey of N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is REZKCVOSBMVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(16-9-4-5-10-17(16)21)12-18(22-24)14-7-6-8-15(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3.
What are the key properties of N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 403.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3253965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).