6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one

C22H22ClFN6O2 — CID 135369678

About 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one

6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one (PubChem CID 135369678) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one.

Molecular Properties

• Compound Name: 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one
• PubChem CID: 135369678
• Molecular Formula: C22H22ClFN6O2
• Molecular Weight: 456.91 g/mol
• Exact Mass: 456.15
• IUPAC Name: 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one
• SMILES: CN1C(=O)C(N2CCc3c(nn(Cc4ccccc4F)c3Cl)C2=O)CCc2c1cnn2C
• InChI: InChI=1S/C22H22ClFN6O2/c1-27-18-11-25-28(2)16(18)7-8-17(21(27)31)29-10-9-14-19(22(29)32)26-30(20(14)23)12-13-5-3-4-6-15(13)24/h3-6,11,17H,7-10,12H2,1-2H3
• InChIKey: UAOKRSZIFFDTAU-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 76.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.91
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one?

The IUPAC name of 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one (CID 135369678) is 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one.

What is the SMILES notation for 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one?

The canonical SMILES for 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one is CN1C(=O)C(N2CCc3c(nn(Cc4ccccc4F)c3Cl)C2=O)CCc2c1cnn2C.

What is the InChIKey of 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one?

The InChIKey is UAOKRSZIFFDTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-27-18-11-25-28(2)16(18)7-8-17(21(27)31)29-10-9-14-19(22(29)32)26-30(20(14)23)12-13-5-3-4-6-15(13)24/h3-6,11,17H,7-10,12H2,1-2H3.

What are the key properties of 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one?

6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one has a molecular weight of 456.91 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-2-[(2-fluorophenyl)methyl]-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-1,4-dimethyl-7,8-dihydro-6H-pyrazolo[4,5-b]azepin-5-one is sourced from PubChem (CID 135369678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).