(2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate

C20H16Cl2F6N4O5S — CID 11527320

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate (PubChem CID 11527320) has the molecular formula C20H16Cl2F6N4O5S and a molecular weight of 609.33 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
• PubChem CID: 11527320
• Molecular Formula: C20H16Cl2F6N4O5S
• Molecular Weight: 609.33 g/mol
• Exact Mass: 608.01
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCC1COC(C)(C)O1)c1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C20H16Cl2F6N4O5S/c1-18(2)36-8-10(37-18)7-35-17(33)31(3)16-15(38(34)20(26,27)28)13(6-29)30-32(16)14-11(21)4-9(5-12(14)22)19(23,24)25/h4-5,10H,7-8H2,1-3H3
• InChIKey: QAJIBDMNQFUZSF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 106.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.33
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate (CID 11527320) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate is CN(C(=O)OCC1COC(C)(C)O1)c1c(S(=O)C(F)(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?

The InChIKey is QAJIBDMNQFUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N4O5S/c1-18(2)36-8-10(37-18)7-35-17(33)31(3)16-15(38(34)20(26,27)28)13(6-29)30-32(16)14-11(21)4-9(5-12(14)22)19(23,24)25/h4-5,10H,7-8H2,1-3H3.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate has a molecular weight of 609.33 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 11527320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).