tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate

C30H30ClFN8O4 — CID 118491609

About tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate

tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate (PubChem CID 118491609) has the molecular formula C30H30ClFN8O4 and a molecular weight of 621.07 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate
• PubChem CID: 118491609
• Molecular Formula: C30H30ClFN8O4
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.21
• IUPAC Name: tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate
• SMILES: Cc1c2c(nn1C)CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H30ClFN8O4/c1-17-25-22(35-38(17)5)14-15-39(24(41)13-10-20-23(40-16-33-36-37-40)12-11-21(31)26(20)32)27(25)28(42)34-19-8-6-18(7-9-19)29(43)44-30(2,3)4/h6-13,16,27H,14-15H2,1-5H3,(H,34,42)/b13-10+
• InChIKey: IPKMEMVENSMASA-JLHYYAGUSA-N
• XLogP: 4.23
• TPSA: 137.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate (CID 118491609) is tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate is Cc1c2c(nn1C)CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate?

The InChIKey is IPKMEMVENSMASA-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H30ClFN8O4/c1-17-25-22(35-38(17)5)14-15-39(24(41)13-10-20-23(40-16-33-36-37-40)12-11-21(31)26(20)32)27(25)28(42)34-19-8-6-18(7-9-19)29(43)44-30(2,3)4/h6-13,16,27H,14-15H2,1-5H3,(H,34,42)/b13-10+.

What are the key properties of tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate?

tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate has a molecular weight of 621.07 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 118491609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).