4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid

C33H27ClFN7O4 — CID 148803544

About 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid

4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid (PubChem CID 148803544) has the molecular formula C33H27ClFN7O4 and a molecular weight of 640.08 g/mol. Its IUPAC name is 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148803544
• Molecular Formula: C33H27ClFN7O4
• Molecular Weight: 640.08 g/mol
• Exact Mass: 639.18
• IUPAC Name: 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid
• SMILES: Cc1nn(Cc2ccccc2)c2c1C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
• InChI: InChI=1S/C33H27ClFN7O4/c1-20-30-27(41(37-20)18-22-5-3-2-4-6-22)15-16-40(32(30)28(43)17-21-7-9-23(10-8-21)33(45)46)29(44)14-11-24-26(42-19-36-38-39-42)13-12-25(34)31(24)35/h2-14,19,32H,15-18H2,1H3,(H,45,46)/b14-11+
• InChIKey: OOMWVBLSRMDVMG-SDNWHVSQSA-N
• XLogP: 4.66
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.08
LogP ≤ 5	4.66
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 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid (CID 148803544) is 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid is Cc1nn(Cc2ccccc2)c2c1C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.

What is the InChIKey of 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The InChIKey is OOMWVBLSRMDVMG-SDNWHVSQSA-N. The full InChI is InChI=1S/C33H27ClFN7O4/c1-20-30-27(41(37-20)18-22-5-3-2-4-6-22)15-16-40(32(30)28(43)17-21-7-9-23(10-8-21)33(45)46)29(44)14-11-24-26(42-19-36-38-39-42)13-12-25(34)31(24)35/h2-14,19,32H,15-18H2,1H3,(H,45,46)/b14-11+.

What are the key properties of 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid has a molecular weight of 640.08 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzyl-5-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-4-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148803544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).