5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C22H8Cl4F6N8S2 — CID 22082002

About 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 22082002) has the molecular formula C22H8Cl4F6N8S2 and a molecular weight of 704.30 g/mol. Its IUPAC name is 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
• PubChem CID: 22082002
• Molecular Formula: C22H8Cl4F6N8S2
• Molecular Weight: 704.30 g/mol
• Exact Mass: 701.90
• IUPAC Name: 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
• SMILES: [C-]#[N+]c1c(SSc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
• InChI: InChI=1S/C22H8Cl4F6N8S2/c1-36-14-18(35)40(16-12(25)4-8(5-13(16)26)22(30,31)32)38-20(14)42-41-19-9(6-33)17(34)39(37-19)15-10(23)2-7(3-11(15)24)21(27,28)29/h2-5H,34-35H2
• InChIKey: VISBRSNSBJWBHQ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.30
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 22082002) is 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is [C-]#[N+]c1c(SSc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.

What is the InChIKey of 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?

The InChIKey is VISBRSNSBJWBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl4F6N8S2/c1-36-14-18(35)40(16-12(25)4-8(5-13(16)26)22(30,31)32)38-20(14)42-41-19-9(6-33)17(34)39(37-19)15-10(23)2-7(3-11(15)24)21(27,28)29/h2-5H,34-35H2.

What are the key properties of 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?

5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 704.30 g/mol, XLogP of 9.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-isocyanopyrazol-3-yl]disulfanyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 22082002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).