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

C23H18ClN5O2S — CID 25107505

IUPAC(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
InChIKeyOQIBXTHHXDTIBJ-OAQYLSRUSA-N
MW463.95 g/mol
LogP3.72
Rot. Bonds4

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

(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 25107505) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID25107505
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
InChIKeyOQIBXTHHXDTIBJ-OAQYLSRUSA-N
XLogP3.72
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
Monlunabant
CID 156861524
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11454736
(4S)-5-(4-chlorophenyl)-N'-(4-iodophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107506

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 25107505) is (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is OQIBXTHHXDTIBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 463.95 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-N'-(4-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 25107505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).