5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide

C22H22ClF3N4O2S2 — CID 22267364

IUPAC5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1
InChIInChI=1S/C22H22ClF3N4O2S2/c23-18-9-7-15(8-10-18)20-19(16-5-4-6-17(13-16)22(24,25)26)14-30(27-20)21(33)28-34(31,32)29-11-2-1-3-12-29/h4-10,13,19H,1-3,11-12,14H2,(H,28,33)
InChIKeyYJUJBGRGOJIRBC-UHFFFAOYSA-N
MW531.03 g/mol
LogP4.77
Rot. Bonds4

About 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide

5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 22267364) has the molecular formula C22H22ClF3N4O2S2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide
PubChem CID22267364
Molecular FormulaC22H22ClF3N4O2S2
Molecular Weight531.03 g/mol
Exact Mass530.08
IUPAC Name5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide
SMILESO=S(=O)(NC(=S)N1CC(c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1
InChIInChI=1S/C22H22ClF3N4O2S2/c23-18-9-7-15(8-10-18)20-19(16-5-4-6-17(13-16)22(24,25)26)14-30(27-20)21(33)28-34(31,32)29-11-2-1-3-12-29/h4-10,13,19H,1-3,11-12,14H2,(H,28,33)
InChIKeyYJUJBGRGOJIRBC-UHFFFAOYSA-N
XLogP4.77
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboxamide
CID 155321429
N-(4-bromophenyl)sulfonyl-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 166135596
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
5-(4-chlorophenyl)-N-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carbothioamide;ethane
CID 166135609
CID 166135599
CID 166135599
(NZ)-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]piperidine-1-sulfonamide
CID 58298408
methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 87676091
5-(4-chlorophenyl)-N-(2-methyltriazol-4-yl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 170164265
N-(benzenesulfonyl)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazine-2-carbothioamide
CID 176792179
5-(4-chlorophenyl)-N-cyclohexylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 135164628
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 175679553

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide (CID 22267364) is 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide is O=S(=O)(NC(=S)N1CC(c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)=N1)N1CCCCC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is YJUJBGRGOJIRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S2/c23-18-9-7-15(8-10-18)20-19(16-5-4-6-17(13-16)22(24,25)26)14-30(27-20)21(33)28-34(31,32)29-11-2-1-3-12-29/h4-10,13,19H,1-3,11-12,14H2,(H,28,33).
What are the key properties of 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide?
5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 531.03 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-piperidin-1-ylsulfonyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 22267364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).