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

C19H12BCl2F6N6O2S- — CID 135529063

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine (PubChem CID 135529063) has the molecular formula C19H12BCl2F6N6O2S- and a molecular weight of 584.12 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine
• PubChem CID: 135529063
• Molecular Formula: C19H12BCl2F6N6O2S-
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.01
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine
• SMILES: COc1ccc(-[b-]2nc(-c3nn(-c4c(Cl)cc(C(F)(F)F)cc4Cl)c(N)c3S(=O)C(F)(F)F)n[nH]2)cc1
• InChI: InChI=1S/C19H12BCl2F6N6O2S/c1-36-10-4-2-9(3-5-10)20-30-17(31-33-20)13-15(37(35)19(26,27)28)16(29)34(32-13)14-11(21)6-8(7-12(14)22)18(23,24)25/h2-7,33H,29H2,1H3/q-1
• InChIKey: AJVFOGADICLIFM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine (CID 135529063) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine.

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

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine is COc1ccc(-[b-]2nc(-c3nn(-c4c(Cl)cc(C(F)(F)F)cc4Cl)c(N)c3S(=O)C(F)(F)F)n[nH]2)cc1.

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

The InChIKey is AJVFOGADICLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BCl2F6N6O2S/c1-36-10-4-2-9(3-5-10)20-30-17(31-33-20)13-15(37(35)19(26,27)28)16(29)34(32-13)14-11(21)6-8(7-12(14)22)18(23,24)25/h2-7,33H,29H2,1H3/q-1.

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

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine has a molecular weight of 584.12 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-triaza-3-boranuidacyclopenta-3,5-dien-5-yl]-4-(trifluoromethylsulfinyl)pyrazol-5-amine is sourced from PubChem (CID 135529063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).