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

C20H18ClF4N5O — CID 134424627

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-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-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 134424627) has the molecular formula C20H18ClF4N5O and a molecular weight of 455.84 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• PubChem CID: 134424627
• Molecular Formula: C20H18ClF4N5O
• Molecular Weight: 455.84 g/mol
• Exact Mass: 455.11
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2C1=CC=C(F)CC=C1
• InChI: InChI=1S/C20H18ClF4N5O/c1-12-18(21)19(20(23,24)25)27-29(12)11-17(31)28-9-3-6-15-16(28)10-26-30(15)14-5-2-4-13(22)7-8-14/h2,5,7-8,10H,3-4,6,9,11H2,1H3
• InChIKey: HSBTXAVSFLPJIQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.84
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 134424627) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

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

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2C1=CC=C(F)CC=C1.

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

The InChIKey is HSBTXAVSFLPJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O/c1-12-18(21)19(20(23,24)25)27-29(12)11-17(31)28-9-3-6-15-16(28)10-26-30(15)14-5-2-4-13(22)7-8-14/h2,5,7-8,10H,3-4,6,9,11H2,1H3.

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-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-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 455.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-fluorocyclohepta-1,3,6-trien-1-yl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 134424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).