(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

C14H12ClFN2O2S2 — CID 99803096

IUPAC(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C14H12ClFN2O2S2/c1-22(19,20)18-13(10-5-4-9(16)7-11(10)15)8-12(17-18)14-3-2-6-21-14/h2-7,13H,8H2,1H3/t13-/m1/s1
InChIKeyXFRAEJFKDGMJJE-CYBMUJFWSA-N
MW358.85 g/mol
LogP3.65
Rot. Bonds3

About (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole

(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 99803096) has the molecular formula C14H12ClFN2O2S2 and a molecular weight of 358.85 g/mol. Its IUPAC name is (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID99803096
Molecular FormulaC14H12ClFN2O2S2
Molecular Weight358.85 g/mol
Exact Mass358.00
IUPAC Name(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C14H12ClFN2O2S2/c1-22(19,20)18-13(10-5-4-9(16)7-11(10)15)8-12(17-18)14-3-2-6-21-14/h2-7,13H,8H2,1H3/t13-/m1/s1
InChIKeyXFRAEJFKDGMJJE-CYBMUJFWSA-N
XLogP3.65
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 102564153
(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 949055
3-(2,4-dimethoxyphenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 71906206
2-chloro-7-methoxy-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3721495
5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 72716837
(3R)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
CID 7290383
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
N-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 93131011
(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 949479
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
2-[(3R)-2-(benzenesulfonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenol
CID 7150511
(3S)-5-(3-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 124740412

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole (CID 99803096) is (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is XFRAEJFKDGMJJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H12ClFN2O2S2/c1-22(19,20)18-13(10-5-4-9(16)7-11(10)15)8-12(17-18)14-3-2-6-21-14/h2-7,13H,8H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole?
(3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 358.85 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chloro-4-fluorophenyl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 99803096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).