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

C20H22FN3O3S — CID 7081179

IUPACN-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(15-7-4-8-16(21)10-15)12-18(22-24)14-6-5-9-17(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3/t19-/m0/s1
InChIKeyNFKVCRIXLNIUBA-IBGZPJMESA-N
MW403.48 g/mol
LogP3.53
Rot. Bonds5

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

N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 7081179) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID7081179
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(15-7-4-8-16(21)10-15)12-18(22-24)14-6-5-9-17(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3/t19-/m0/s1
InChIKeyNFKVCRIXLNIUBA-IBGZPJMESA-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-[(3R)-3-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081138
N-[3-[(3S)-2-(2-methylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081200
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3253965
N-[2-[(3R)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97352495
N-[2-[3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 75454338
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[3-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 71844547
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081203
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
1-[(3S)-3,5-bis(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97310245

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 7081179) is N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is NFKVCRIXLNIUBA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(2)20(25)24-19(15-7-4-8-16(21)10-15)12-18(22-24)14-6-5-9-17(11-14)23-28(3,26)27/h4-11,13,19,23H,12H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-3-(3-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-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 7081179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).