tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate

C30H29ClFN7O4 — CID 147716443

About tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate

tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate (PubChem CID 147716443) has the molecular formula C30H29ClFN7O4 and a molecular weight of 606.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate
• PubChem CID: 147716443
• Molecular Formula: C30H29ClFN7O4
• Molecular Weight: 606.06 g/mol
• Exact Mass: 605.20
• IUPAC Name: tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate
• SMILES: Cc1[nH]nc2c1C(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
• InChI: InChI=1S/C30H29ClFN7O4/c1-17-26-22(35-34-17)13-14-38(25(41)12-9-20-23(39-16-33-36-37-39)11-10-21(31)27(20)32)28(26)24(40)15-18-5-7-19(8-6-18)29(42)43-30(2,3)4/h5-12,16,28H,13-15H2,1-4H3,(H,34,35)/b12-9+
• InChIKey: GVSGIOBJRKPMHT-FMIVXFBMSA-N
• XLogP: 4.39
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.06
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate (CID 147716443) is tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate is Cc1[nH]nc2c1C(C(=O)Cc1ccc(C(=O)OC(C)(C)C)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.

What is the InChIKey of tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate?

The InChIKey is GVSGIOBJRKPMHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H29ClFN7O4/c1-17-26-22(35-34-17)13-14-38(25(41)12-9-20-23(39-16-33-36-37-39)11-10-21(31)27(20)32)28(26)24(40)15-18-5-7-19(8-6-18)29(42)43-30(2,3)4/h5-12,16,28H,13-15H2,1-4H3,(H,34,35)/b12-9+.

What are the key properties of tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate has a molecular weight of 606.06 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 147716443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).