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

C24H20ClF3N4O2S — CID 11179949

IUPAC(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyNMOHILMYXVQGHO-OAQYLSRUSA-N
MW520.96 g/mol
LogP5.13
Rot. Bonds4

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

(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11179949) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11179949
Molecular FormulaC24H20ClF3N4O2S
Molecular Weight520.96 g/mol
Exact Mass520.09
IUPAC Name(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)/t21-/m1/s1
InChIKeyNMOHILMYXVQGHO-OAQYLSRUSA-N
XLogP5.13
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 11179949) is (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/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)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is NMOHILMYXVQGHO-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)/t21-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 520.96 g/mol, XLogP of 5.13, 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'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11179949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).