1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one

C22H18F3N5O — CID 43903760

About 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one

1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903760) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 43903760
• Molecular Formula: C22H18F3N5O
• Molecular Weight: 425.41 g/mol
• Exact Mass: 425.15
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one
• SMILES: CC1CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3nc4ccccc4[nH]3)c2C1
• InChI: InChI=1S/C22H18F3N5O/c1-12-9-17-19(18(31)10-12)20(26-14-6-4-5-13(11-14)22(23,24)25)29-30(17)21-27-15-7-2-3-8-16(15)28-21/h2-8,11-12H,9-10H2,1H3,(H,26,29)(H,27,28)
• InChIKey: UBMJNFJXHFUZNB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.41
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one (CID 43903760) is 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is CC1CC(=O)c2c(Nc3cccc(C(F)(F)F)c3)nn(-c3nc4ccccc4[nH]3)c2C1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?

The InChIKey is UBMJNFJXHFUZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-12-9-17-19(18(31)10-12)20(26-14-6-4-5-13(11-14)22(23,24)25)29-30(17)21-27-15-7-2-3-8-16(15)28-21/h2-8,11-12H,9-10H2,1H3,(H,26,29)(H,27,28).

What are the key properties of 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one?

1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 425.41 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-6-methyl-3-[3-(trifluoromethyl)anilino]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).