1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

C19H17Cl2F8N5OS — CID 15978991

About 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15978991) has the molecular formula C19H17Cl2F8N5OS and a molecular weight of 586.34 g/mol. Its IUPAC name is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 15978991
• Molecular Formula: C19H17Cl2F8N5OS
• Molecular Weight: 586.34 g/mol
• Exact Mass: 585.04
• IUPAC Name: 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCCCCC(F)(F)F)c1C1(C(N)=O)CC1
• InChI: InChI=1S/C19H17Cl2F8N5OS/c20-11-7-10(36(25,26,27,28)29)8-12(21)15(11)34-16(32-6-2-1-3-19(22,23)24)14(13(9-30)33-34)18(4-5-18)17(31)35/h7-8,32H,1-6H2,(H2,31,35)
• InChIKey: UMPUDJCTAWWODY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 96.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.34
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15978991) is 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is N#Cc1nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c(NCCCCC(F)(F)F)c1C1(C(N)=O)CC1.

What is the InChIKey of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?

The InChIKey is UMPUDJCTAWWODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F8N5OS/c20-11-7-10(36(25,26,27,28)29)8-12(21)15(11)34-16(32-6-2-1-3-19(22,23)24)14(13(9-30)33-34)18(4-5-18)17(31)35/h7-8,32H,1-6H2,(H2,31,35).

What are the key properties of 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide?

1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 586.34 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(5,5,5-trifluoropentylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15978991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).