5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile

C15H4Cl2F10N4 — CID 11318040

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (PubChem CID 11318040) has the molecular formula C15H4Cl2F10N4 and a molecular weight of 501.11 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
• PubChem CID: 11318040
• Molecular Formula: C15H4Cl2F10N4
• Molecular Weight: 501.11 g/mol
• Exact Mass: 499.97
• IUPAC Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)F)C(F)(F)C1(F)F
• InChI: InChI=1S/C15H4Cl2F10N4/c16-5-1-4(12(18,19)20)2-6(17)9(5)31-10(29)8(7(3-28)30-31)11(15(25,26)27)13(21,22)14(11,23)24/h1-2H,29H2
• InChIKey: FJLIXPURJNQOQW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 67.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.11
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile (CID 11318040) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile.

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

The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)F)C(F)(F)C1(F)F.

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

The InChIKey is FJLIXPURJNQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4Cl2F10N4/c16-5-1-4(12(18,19)20)2-6(17)9(5)31-10(29)8(7(3-28)30-31)11(15(25,26)27)13(21,22)14(11,23)24/h1-2H,29H2.

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile has a molecular weight of 501.11 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11318040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).