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

C15H10Cl4F5N5OS — CID 15979112

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

2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 15979112) has the molecular formula C15H10Cl4F5N5OS and a molecular weight of 545.15 g/mol. Its IUPAC name is 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 15979112
• Molecular Formula: C15H10Cl4F5N5OS
• Molecular Weight: 545.15 g/mol
• Exact Mass: 542.93
• IUPAC Name: 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide
• SMILES: CNc1c(C2(C(N)=O)CC2(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl
• InChI: InChI=1S/C15H10Cl4F5N5OS/c1-27-12-10(14(13(26)30)5-15(14,18)19)9(4-25)28-29(12)11-7(16)2-6(3-8(11)17)31(20,21,22,23)24/h2-3,27H,5H2,1H3,(H2,26,30)
• InChIKey: NJGPOWLYEWEOEF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 96.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 15979112) is 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is CNc1c(C2(C(N)=O)CC2(Cl)Cl)c(C#N)nn1-c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl.

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

The InChIKey is NJGPOWLYEWEOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4F5N5OS/c1-27-12-10(14(13(26)30)5-15(14,18)19)9(4-25)28-29(12)11-7(16)2-6(3-8(11)17)31(20,21,22,23)24/h2-3,27H,5H2,1H3,(H2,26,30).

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

2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 545.15 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-5-(methylamino)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 15979112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).