5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C25H25ClN4O2S — CID 11306174

IUPAC5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
InChIInChI=1S/C25H25ClN4O2S/c1-16-13-17(2)24(18(3)14-16)33(31,32)29-25(27)30-15-22(19-7-5-4-6-8-19)23(28-30)20-9-11-21(26)12-10-20/h4-14,22H,15H2,1-3H3,(H2,27,29)
InChIKeyRBDSMVUZBCAAEN-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.77
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 11306174) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID11306174
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1cc(C)c(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1
InChIInChI=1S/C25H25ClN4O2S/c1-16-13-17(2)24(18(3)14-16)33(31,32)29-25(27)30-15-22(19-7-5-4-6-8-19)23(28-30)20-9-11-21(26)12-10-20/h4-14,22H,15H2,1-3H3,(H2,27,29)
InChIKeyRBDSMVUZBCAAEN-UHFFFAOYSA-N
XLogP4.77
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 11306174) is 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is Cc1cc(C)c(S(=O)(=O)/N=C(\N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c(C)c1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is RBDSMVUZBCAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-16-13-17(2)24(18(3)14-16)33(31,32)29-25(27)30-15-22(19-7-5-4-6-8-19)23(28-30)20-9-11-21(26)12-10-20/h4-14,22H,15H2,1-3H3,(H2,27,29).
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 481.02 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-N'-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 11306174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).