(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole

C14H13ClN2O2S2 — CID 949479

IUPAC(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cccs1
InChIInChI=1S/C14H13ClN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3/t13-/m0/s1
InChIKeyNGQAQXSASPSBIF-ZDUSSCGKSA-N
MW340.86 g/mol
LogP3.51
Rot. Bonds3

About (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole

(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 949479) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID949479
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
SMILESCS(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cccs1
InChIInChI=1S/C14H13ClN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3/t13-/m0/s1
InChIKeyNGQAQXSASPSBIF-ZDUSSCGKSA-N
XLogP3.51
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chloro-3-fluorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 72716837
(3S)-5-(3-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 124740412
5-(2-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 119038816
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
(3R)-5-(furan-2-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 846221
N-[4-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653552
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
(3R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331674
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
(3S)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331673
(3R)-5-(2,5-dimethylfuran-3-yl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 52502986
(3R)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7242051

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole (CID 949479) is (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is CS(=O)(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cccs1.
What is the InChIKey of (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is NGQAQXSASPSBIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole?
(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 340.86 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 949479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).