2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one

C40H36Cl2F8N10O3 — CID 158160680

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one (PubChem CID 158160680) has the molecular formula C40H36Cl2F8N10O3 and a molecular weight of 927.68 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one
• PubChem CID: 158160680
• Molecular Formula: C40H36Cl2F8N10O3
• Molecular Weight: 927.68 g/mol
• Exact Mass: 926.22
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one
• SMILES: COCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)c(Cl)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C21H20ClF4N5O2.C19H16ClF4N5O/c1-12-18(22)19(21(24,25)26)28-30(12)17(11-33-2)20(32)29-9-3-4-15-16(29)10-27-31(15)14-7-5-13(23)6-8-14;1-11-17(20)18(19(22,23)24)26-28(11)10-16(30)27-8-2-3-14-15(27)9-25-29(14)13-6-4-12(21)5-7-13/h5-8,10,17H,3-4,9,11H2,1-2H3;4-7,9H,2-3,8,10H2,1H3
• InChIKey: FWFRFZQFONJNCE-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 121.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.68
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one (CID 158160680) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one.

What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one?

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one is COCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)c(Cl)c1C.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one?

The InChIKey is FWFRFZQFONJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O2.C19H16ClF4N5O/c1-12-18(22)19(21(24,25)26)28-30(12)17(11-33-2)20(32)29-9-3-4-15-16(29)10-27-31(15)14-7-5-13(23)6-8-14;1-11-17(20)18(19(22,23)24)26-28(11)10-16(30)27-8-2-3-14-15(27)9-25-29(14)13-6-4-12(21)5-7-13/h5-8,10,17H,3-4,9,11H2,1-2H3;4-7,9H,2-3,8,10H2,1H3.

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one?

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one has a molecular weight of 927.68 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 158160680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).