1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

C22H25F3N4O2 — CID 137281997

About 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137281997) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
• PubChem CID: 137281997
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
• SMILES: COC(C)(c1ccc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O2/c1-21(31-2,22(23,24)25)14-8-10-15(11-9-14)27-19-18-17(12-13-26-20(18)30)29(28-19)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: MVNSKSLMKFWDBO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137281997) is 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is COC(C)(c1ccc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.

What is the InChIKey of 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is MVNSKSLMKFWDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-21(31-2,22(23,24)25)14-8-10-15(11-9-14)27-19-18-17(12-13-26-20(18)30)29(28-19)16-6-4-3-5-7-16/h8-13,16H,3-7H2,1-2H3,(H,26,30)(H,27,28).

What are the key properties of 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?

1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 434.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137281997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).