5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C25H25ClN4O2S — CID 73019511

IUPAC5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccccc1S(=O)(=O)N=C(N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H25ClN4O2S/c1-18-9-7-8-12-23(18)33(31,32)28-25(29(2)3)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22H,17H2,1-3H3
InChIKeyGBSRSSIBIGRSBE-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.76
Rot. Bonds4

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

5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 73019511) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID73019511
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCc1ccccc1S(=O)(=O)N=C(N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C25H25ClN4O2S/c1-18-9-7-8-12-23(18)33(31,32)28-25(29(2)3)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22H,17H2,1-3H3
InChIKeyGBSRSSIBIGRSBE-UHFFFAOYSA-N
XLogP4.76
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.76
H-Bond Donors ≤ 50
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)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 73019511) is 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is Cc1ccccc1S(=O)(=O)N=C(N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is GBSRSSIBIGRSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-18-9-7-8-12-23(18)33(31,32)28-25(29(2)3)30-17-22(19-10-5-4-6-11-19)24(27-30)20-13-15-21(26)16-14-20/h4-16,22H,17H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 481.02 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 73019511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).