(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole

C20H17FN2O2S2 — CID 100750452

IUPAC(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C20H17FN2O2S2/c1-14-5-7-18(8-6-14)27(24,25)23-20(15-3-2-4-17(21)11-15)12-19(22-23)16-9-10-26-13-16/h2-11,13,20H,12H2,1H3/t20-/m0/s1
InChIKeyUANHTZUECMIFIZ-FQEVSTJZSA-N
MW400.50 g/mol
LogP4.74
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole

(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole (PubChem CID 100750452) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
PubChem CID100750452
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC Name(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
SMILESCc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C20H17FN2O2S2/c1-14-5-7-18(8-6-14)27(24,25)23-20(15-3-2-4-17(21)11-15)12-19(22-23)16-9-10-26-13-16/h2-11,13,20H,12H2,1H3/t20-/m0/s1
InChIKeyUANHTZUECMIFIZ-FQEVSTJZSA-N
XLogP4.74
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-methylphenyl)-2-methylsulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole
CID 97072215
N-[4-[(3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049319
6-[2-(4-fluorophenyl)sulfonyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]quinoxaline
CID 42956562
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848044
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
N-[3-[(3S)-3-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543106
N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801397
N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole?
The IUPAC name of (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole (CID 100750452) is (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole is Cc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole?
The InChIKey is UANHTZUECMIFIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c1-14-5-7-18(8-6-14)27(24,25)23-20(15-3-2-4-17(21)11-15)12-19(22-23)16-9-10-26-13-16/h2-11,13,20H,12H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole?
(3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole has a molecular weight of 400.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-2-(4-methylphenyl)sulfonyl-5-thiophen-3-yl-3,4-dihydropyrazole is sourced from PubChem (CID 100750452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).