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

C15H5Cl2F9N4 — CID 11477225

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile (PubChem CID 11477225) has the molecular formula C15H5Cl2F9N4 and a molecular weight of 483.12 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile
• PubChem CID: 11477225
• Molecular Formula: C15H5Cl2F9N4
• Molecular Weight: 483.12 g/mol
• Exact Mass: 481.97
• IUPAC Name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)F)C(F)(F)C1(F)F
• InChI: InChI=1S/C15H5Cl2F9N4/c16-5-1-4(13(20,21)22)2-6(17)9(5)30-10(28)8(7(3-27)29-30)12(11(18)19)14(23,24)15(12,25)26/h1-2,11H,28H2
• InChIKey: UGVQMYFPGJLCHJ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 67.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.12
LogP ≤ 5	5.44
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-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile?

The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile (CID 11477225) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile.

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

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

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

The InChIKey is UGVQMYFPGJLCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5Cl2F9N4/c16-5-1-4(13(20,21)22)2-6(17)9(5)30-10(28)8(7(3-27)29-30)12(11(18)19)14(23,24)15(12,25)26/h1-2,11H,28H2.

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile has a molecular weight of 483.12 g/mol, XLogP of 5.44, 3 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-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11477225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).