N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide

C22H23Cl2N5O3S — CID 59411127

IUPACN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3cnc(C)n3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2N5O3S/c1-14-25-13-22(28(14)2)33(30,31)26-12-17-11-21(15-4-7-18(32-3)8-5-15)29(27-17)20-9-6-16(23)10-19(20)24/h4-10,13,21,26H,11-12H2,1-3H3
InChIKeyCRRDQAZJHMSEHR-UHFFFAOYSA-N
MW508.43 g/mol
LogP4.33
Rot. Bonds7

About N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide

N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide (PubChem CID 59411127) has the molecular formula C22H23Cl2N5O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide
PubChem CID59411127
Molecular FormulaC22H23Cl2N5O3S
Molecular Weight508.43 g/mol
Exact Mass507.09
IUPAC NameN-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide
SMILESCOc1ccc(C2CC(CNS(=O)(=O)c3cnc(C)n3C)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2N5O3S/c1-14-25-13-22(28(14)2)33(30,31)26-12-17-11-21(15-4-7-18(32-3)8-5-15)29(27-17)20-9-6-16(23)10-19(20)24/h4-10,13,21,26H,11-12H2,1-3H3
InChIKeyCRRDQAZJHMSEHR-UHFFFAOYSA-N
XLogP4.33
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide (CID 59411127) is N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide is COc1ccc(C2CC(CNS(=O)(=O)c3cnc(C)n3C)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide?
The InChIKey is CRRDQAZJHMSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3S/c1-14-25-13-22(28(14)2)33(30,31)26-12-17-11-21(15-4-7-18(32-3)8-5-15)29(27-17)20-9-6-16(23)10-19(20)24/h4-10,13,21,26H,11-12H2,1-3H3.
What are the key properties of N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide?
N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide has a molecular weight of 508.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methyl]-2,3-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 59411127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).