1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

C19H14Cl2F5N5O2S — CID 140516335

About 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid

1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 140516335) has the molecular formula C19H14Cl2F5N5O2S and a molecular weight of 542.32 g/mol. Its IUPAC name is 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 140516335
• Molecular Formula: C19H14Cl2F5N5O2S
• Molecular Weight: 542.32 g/mol
• Exact Mass: 541.02
• IUPAC Name: 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC2(C#N)CC2)c1C1(C(=O)O)CC1
• InChI: InChI=1S/C19H14Cl2F5N5O2S/c20-11-5-10(34(22,23,24,25)26)6-12(21)15(11)31-16(29-9-18(8-28)1-2-18)14(13(7-27)30-31)19(3-4-19)17(32)33/h5-6,29H,1-4,9H2,(H,32,33)
• InChIKey: KTSWFRRRYZJOMW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 114.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.32
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 140516335) is 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCC2(C#N)CC2)c1C1(C(=O)O)CC1.

What is the InChIKey of 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?

The InChIKey is KTSWFRRRYZJOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F5N5O2S/c20-11-5-10(34(22,23,24,25)26)6-12(21)15(11)31-16(29-9-18(8-28)1-2-18)14(13(7-27)30-31)19(3-4-19)17(32)33/h5-6,29H,1-4,9H2,(H,32,33).

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

1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 542.32 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-[(1-cyanocyclopropyl)methylamino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 140516335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).