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-methylbutan-1-one

C22H22ClF4N5O — CID 73335540

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]-3-methylbutan-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]-3-methylbutan-1-one (PubChem CID 73335540) has the molecular formula C22H22ClF4N5O and a molecular weight of 483.90 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]-3-methylbutan-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]-3-methylbutan-1-one
• PubChem CID: 73335540
• Molecular Formula: C22H22ClF4N5O
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.14
• 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]-3-methylbutan-1-one
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)C(C)C
• InChI: InChI=1S/C22H22ClF4N5O/c1-12(2)19(31-13(3)18(23)20(29-31)22(25,26)27)21(33)30-10-4-5-16-17(30)11-28-32(16)15-8-6-14(24)7-9-15/h6-9,11-12,19H,4-5,10H2,1-3H3
• InChIKey: VJTFLDBZLYAJQZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	5.37
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-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methylbutan-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]-3-methylbutan-1-one (CID 73335540) 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]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one is Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)C(C)C.

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]-3-methylbutan-1-one?

The InChIKey is VJTFLDBZLYAJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N5O/c1-12(2)19(31-13(3)18(23)20(29-31)22(25,26)27)21(33)30-10-4-5-16-17(30)11-28-32(16)15-8-6-14(24)7-9-15/h6-9,11-12,19H,4-5,10H2,1-3H3.

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]-3-methylbutan-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]-3-methylbutan-1-one has a molecular weight of 483.90 g/mol, XLogP of 5.37, 4 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-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 73335540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).