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

C24H19Cl2F3N4O2S — CID 46880411

IUPAC2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-13,22H,14H2,1H3,(H,30,32)
InChIKeyKFUBUHJCBKCTEW-UHFFFAOYSA-N
MW555.41 g/mol
LogP6.33
Rot. Bonds5

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

2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 46880411) has the molecular formula C24H19Cl2F3N4O2S and a molecular weight of 555.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide
PubChem CID46880411
Molecular FormulaC24H19Cl2F3N4O2S
Molecular Weight555.41 g/mol
Exact Mass554.06
IUPAC Name2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide
SMILESC/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1
InChIInChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-13,22H,14H2,1H3,(H,30,32)
InChIKeyKFUBUHJCBKCTEW-UHFFFAOYSA-N
XLogP6.33
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide (CID 46880411) is 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide is C/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccccc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is KFUBUHJCBKCTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4O2S/c1-30-23(32-36(34,35)18-10-7-16(8-11-18)24(27,28)29)20-14-22(15-5-3-2-4-6-15)33(31-20)21-12-9-17(25)13-19(21)26/h2-13,22H,14H2,1H3,(H,30,32).
What are the key properties of 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide?
2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 555.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N'-methyl-3-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 46880411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).