1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone

C₃₇H₃₉ClFN₉O₂ — CID 147413584

About 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone

1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone (PubChem CID 147413584) has the molecular formula C₃₇H₃₉ClFN₉O₂ and a molecular weight of 696.23 g/mol. Its IUPAC name is 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone
• PubChem CID: 147413584
• Molecular Formula: C₃₇H₃₉ClFN₉O₂
• Molecular Weight: 696.23 g/mol
• Exact Mass: 695.29
• IUPAC Name: 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone
• SMILES: CCn1nnc(-c2ccc(CC(=O)C3c4cccc(N5CCC(N(C)C)CC5)c4CCN3C(=O)c3cnn(-c4cccc(Cl)c4F)c3)cc2)n1
• InChI: InChI=1S/C37H39ClFN9O2/c1-4-48-42-36(41-43-48)25-13-11-24(12-14-25)21-33(49)35-29-7-5-9-31(45-18-15-27(16-19-45)44(2)3)28(29)17-20-46(35)37(50)26-22-40-47(23-26)32-10-6-8-30(38)34(32)39/h5-14,22-23,27,35H,4,15-21H2,1-3H3
• InChIKey: DRBTTYQOCOXABO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 105.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.23
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone?

The IUPAC name of 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone (CID 147413584) is 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone.

What is the SMILES notation for 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone?

The canonical SMILES for 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone is CCn1nnc(-c2ccc(CC(=O)C3c4cccc(N5CCC(N(C)C)CC5)c4CCN3C(=O)c3cnn(-c4cccc(Cl)c4F)c3)cc2)n1.

What is the InChIKey of 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone?

The InChIKey is DRBTTYQOCOXABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN9O2/c1-4-48-42-36(41-43-48)25-13-11-24(12-14-25)21-33(49)35-29-7-5-9-31(45-18-15-27(16-19-45)44(2)3)28(29)17-20-46(35)37(50)26-22-40-47(23-26)32-10-6-8-30(38)34(32)39/h5-14,22-23,27,35H,4,15-21H2,1-3H3.

What are the key properties of 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone?

1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone has a molecular weight of 696.23 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(3-chloro-2-fluorophenyl)pyrazole-4-carbonyl]-5-[4-(dimethylamino)piperidin-1-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-[4-(2-ethyltetrazol-5-yl)phenyl]ethanone is sourced from PubChem (CID 147413584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147413584 — identifiers, structure, computed properties (public domain)

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