(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C23H18ClF3N4O2S — CID 163507050

IUPAC(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H18ClF3N4O2S/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(28)30-34(32,33)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H2,28,30)/t20-/m1/s1
InChIKeyCZKWZCULSCGYSV-HXUWFJFHSA-N
MW506.94 g/mol
LogP4.87
Rot. Bonds4

About (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 163507050) has the molecular formula C23H18ClF3N4O2S and a molecular weight of 506.94 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID163507050
Molecular FormulaC23H18ClF3N4O2S
Molecular Weight506.94 g/mol
Exact Mass506.08
IUPAC Name(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H18ClF3N4O2S/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(28)30-34(32,33)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H2,28,30)/t20-/m1/s1
InChIKeyCZKWZCULSCGYSV-HXUWFJFHSA-N
XLogP4.87
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ibipinabant
CID 9826744
Slv319
CID 11179267
(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11179949
5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11306174
N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-4-trifluoromethyl-benzenesulfonamide
CID 11329858
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11641397
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 18407247
N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylsulfanyl-meth-(Z)-ylidene]-4-trifluoromethyl-benzenesulfonamide
CID 23328304
(S)-3-(4-chlorophenyl)-N-methyl-4-phenyl-N''-(4-(trifluoromethyl)piperidin-1-ylsulfonyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44555025
3-(4-chlorophenyl)-N-methyl-4-phenyl-N''-(4-(trifluoromethyl)piperidin-1-ylsulfonyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44608360
(S)-3-(4-chlorophenyl)-N''-(4,4-difluoropiperidin-1-ylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44608681
5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 44629129

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 163507050) is (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is NC(=NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is CZKWZCULSCGYSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c24-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-31(29-21)22(28)30-34(32,33)19-12-8-17(9-13-19)23(25,26)27/h1-13,20H,14H2,(H2,28,30)/t20-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 506.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 163507050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).