(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C23H20Cl2N4OS — CID 70248793

IUPAC(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl2N4OS/c1-26-23(28-31(30)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-,31?/m1/s1
InChIKeyGNMBSZPNJLMCLV-UBIBJYAGSA-N
MW471.41 g/mol
LogP5.10
Rot. Bonds4

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

(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 70248793) has the molecular formula C23H20Cl2N4OS and a molecular weight of 471.41 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID70248793
Molecular FormulaC23H20Cl2N4OS
Molecular Weight471.41 g/mol
Exact Mass470.07
IUPAC Name(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(\NS(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H20Cl2N4OS/c1-26-23(28-31(30)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-,31?/m1/s1
InChIKeyGNMBSZPNJLMCLV-UBIBJYAGSA-N
XLogP5.10
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.10
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
JD-5037
CID 66553204
(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
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-cyanophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 25107505

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 70248793) is (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(\NS(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is GNMBSZPNJLMCLV-UBIBJYAGSA-N. The full InChI is InChI=1S/C23H20Cl2N4OS/c1-26-23(28-31(30)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-,31?/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 471.41 g/mol, XLogP of 5.10, 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)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 70248793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).