[(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone

C25H27Cl2N3O4 — CID 168934790

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

[(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone (PubChem CID 168934790) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone
• PubChem CID: 168934790
• Molecular Formula: C25H27Cl2N3O4
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.14
• IUPAC Name: [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone
• SMILES: COCCOc1cc(Cl)cc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2cccc(OC)c2Cl)CC3)c1
• InChI: InChI=1S/C25H27Cl2N3O4/c1-15-23-20(8-9-30(15)25(31)19-6-5-7-21(33-4)22(19)27)24(29(2)28-23)16-12-17(26)14-18(13-16)34-11-10-32-3/h5-7,12-15H,8-11H2,1-4H3/t15-/m0/s1
• InChIKey: FWFIMVBFKQUPFQ-HNNXBMFYSA-N
• XLogP: 5.19
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone (CID 168934790) is [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone.

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

The canonical SMILES for [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone is COCCOc1cc(Cl)cc(-c2c3c(nn2C)[C@H](C)N(C(=O)c2cccc(OC)c2Cl)CC3)c1.

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

The InChIKey is FWFIMVBFKQUPFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-15-23-20(8-9-30(15)25(31)19-6-5-7-21(33-4)22(19)27)24(29(2)28-23)16-12-17(26)14-18(13-16)34-11-10-32-3/h5-7,12-15H,8-11H2,1-4H3/t15-/m0/s1.

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

[(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone has a molecular weight of 504.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 168934790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).