3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole

C24H26ClFN4O3S — CID 73214466

IUPAC3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)cc2)CN(S(=O)(=O)N2CCC(C)CC2)C3)c(F)c1
InChIInChI=1S/C24H26ClFN4O3S/c1-16-9-11-28(12-10-16)34(31,32)29-14-20-22(15-29)27-30(23-8-7-19(33-2)13-21(23)26)24(20)17-3-5-18(25)6-4-17/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyFGXRJKCKUKWWEM-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.63
Rot. Bonds5

About 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole

3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole (PubChem CID 73214466) has the molecular formula C24H26ClFN4O3S and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole
PubChem CID73214466
Molecular FormulaC24H26ClFN4O3S
Molecular Weight505.02 g/mol
Exact Mass504.14
IUPAC Name3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCOc1ccc(-n2nc3c(c2-c2ccc(Cl)cc2)CN(S(=O)(=O)N2CCC(C)CC2)C3)c(F)c1
InChIInChI=1S/C24H26ClFN4O3S/c1-16-9-11-28(12-10-16)34(31,32)29-14-20-22(15-29)27-30(23-8-7-19(33-2)13-21(23)26)24(20)17-3-5-18(25)6-4-17/h3-8,13,16H,9-12,14-15H2,1-2H3
InChIKeyFGXRJKCKUKWWEM-UHFFFAOYSA-N
XLogP4.63
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole (CID 73214466) is 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole is COc1ccc(-n2nc3c(c2-c2ccc(Cl)cc2)CN(S(=O)(=O)N2CCC(C)CC2)C3)c(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The InChIKey is FGXRJKCKUKWWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3S/c1-16-9-11-28(12-10-16)34(31,32)29-14-20-22(15-29)27-30(23-8-7-19(33-2)13-21(23)26)24(20)17-3-5-18(25)6-4-17/h3-8,13,16H,9-12,14-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole has a molecular weight of 505.02 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2-fluoro-4-methoxyphenyl)-5-(4-methylpiperidin-1-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 73214466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).