1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine

C16H14BCl2F6N6S- — CID 135487749

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine (PubChem CID 135487749) has the molecular formula C16H14BCl2F6N6S- and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
• PubChem CID: 135487749
• Molecular Formula: C16H14BCl2F6N6S-
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.04
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine
• SMILES: CC(C)C[b-]1nc(-c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2SC(F)(F)F)n[nH]1
• InChI: InChI=1S/C16H14BCl2F6N6S/c1-6(2)5-17-27-14(28-30-17)10-12(32-16(23,24)25)13(26)31(29-10)11-8(18)3-7(4-9(11)19)15(20,21)22/h3-4,6,30H,5,26H2,1-2H3/q-1
• InChIKey: VDRXLWZYYNDTJQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine (CID 135487749) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine is CC(C)C[b-]1nc(-c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c2SC(F)(F)F)n[nH]1.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?

The InChIKey is VDRXLWZYYNDTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BCl2F6N6S/c1-6(2)5-17-27-14(28-30-17)10-12(32-16(23,24)25)13(26)31(29-10)11-8(18)3-7(4-9(11)19)15(20,21)22/h3-4,6,30H,5,26H2,1-2H3/q-1.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine has a molecular weight of 518.10 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(2-methylpropyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfanyl)pyrazol-5-amine is sourced from PubChem (CID 135487749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).