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

C21H18ClF6N5O2 — CID 156863454

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

[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 156863454) has the molecular formula C21H18ClF6N5O2 and a molecular weight of 521.85 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• PubChem CID: 156863454
• Molecular Formula: C21H18ClF6N5O2
• Molecular Weight: 521.85 g/mol
• Exact Mass: 521.11
• IUPAC Name: [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
• SMILES: C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1ccc(OC(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H18ClF6N5O2/c1-10-17-13(18(32(3)30-17)15-9-16(20(23,24)25)29-31(15)2)6-7-33(10)19(34)12-5-4-11(8-14(12)22)35-21(26,27)28/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1
• InChIKey: BXZWSMYFSKXHKH-JTQLQIEISA-N
• XLogP: 5.15
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.85
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 156863454) is [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

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

The canonical SMILES for [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1ccc(OC(F)(F)F)cc1Cl.

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

The InChIKey is BXZWSMYFSKXHKH-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClF6N5O2/c1-10-17-13(18(32(3)30-17)15-9-16(20(23,24)25)29-31(15)2)6-7-33(10)19(34)12-5-4-11(8-14(12)22)35-21(26,27)28/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1.

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

[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 521.85 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 156863454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).