methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate

C16H11Cl2F7N4O2S — CID 140512197

About methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate

methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 140512197) has the molecular formula C16H11Cl2F7N4O2S and a molecular weight of 527.25 g/mol. Its IUPAC name is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
• PubChem CID: 140512197
• Molecular Formula: C16H11Cl2F7N4O2S
• Molecular Weight: 527.25 g/mol
• Exact Mass: 525.99
• IUPAC Name: methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
• SMILES: CNc1c(C2(C(=O)OC)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C16H11Cl2F7N4O2S/c1-27-13-11(15(14(30)31-2)6-16(15,19)20)10(5-26)28-29(13)12-8(17)3-7(4-9(12)18)32(21,22,23,24)25/h3-4,27H,6H2,1-2H3
• InChIKey: YKPDNJOEYIEUPW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.25
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate (CID 140512197) is methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate is CNc1c(C2(C(=O)OC)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.

What is the InChIKey of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?

The InChIKey is YKPDNJOEYIEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F7N4O2S/c1-27-13-11(15(14(30)31-2)6-16(15,19)20)10(5-26)28-29(13)12-8(17)3-7(4-9(12)18)32(21,22,23,24)25/h3-4,27H,6H2,1-2H3.

What are the key properties of methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate?

methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 527.25 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 140512197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).