(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H21ClF3N5O2 — CID 166034889

About (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 166034889) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 g/mol. Its IUPAC name is (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 166034889
• Molecular Formula: C21H21ClF3N5O2
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.13
• IUPAC Name: (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C(F)(F)F)[C@@H]2C)c1Cl
• InChI: InChI=1S/C21H21ClF3N5O2/c1-11-17-13(8-9-30(11)20(31)12-6-5-7-15(32-4)16(12)22)18(28(2)27-17)14-10-26-29(3)19(14)21(23,24)25/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1
• InChIKey: RURMSOXLLCLHOL-NSHDSACASA-N
• XLogP: 4.26
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The IUPAC name of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 166034889) is (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The canonical SMILES for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is COc1cccc(C(=O)N2CCc3c(nn(C)c3-c3cnn(C)c3C(F)(F)F)[C@@H]2C)c1Cl.

What is the InChIKey of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

The InChIKey is RURMSOXLLCLHOL-NSHDSACASA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c1-11-17-13(8-9-30(11)20(31)12-6-5-7-15(32-4)16(12)22)18(28(2)27-17)14-10-26-29(3)19(14)21(23,24)25/h5-7,10-11H,8-9H2,1-4H3/t11-/m0/s1.

What are the key properties of (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?

(2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 467.88 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-3-methoxyphenyl)-[(7S)-2,7-dimethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 166034889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).