4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid

C27H23ClFN7O4 — CID 153014990

About 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid

4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid (PubChem CID 153014990) has the molecular formula C27H23ClFN7O4 and a molecular weight of 563.98 g/mol. Its IUPAC name is 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 153014990
• Molecular Formula: C27H23ClFN7O4
• Molecular Weight: 563.98 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid
• SMILES: Cc1c2c(nn1C)CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H23ClFN7O4/c1-15-24-20(31-34(15)2)11-12-35(26(24)22(37)13-16-3-5-17(6-4-16)27(39)40)23(38)10-7-18-21(36-14-30-32-33-36)9-8-19(28)25(18)29/h3-10,14,26H,11-13H2,1-2H3,(H,39,40)/b10-7+
• InChIKey: VAULLDQMAGWUBU-JXMROGBWSA-N
• XLogP: 3.15
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.98
LogP ≤ 5	3.15
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-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid (CID 153014990) is 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid is Cc1c2c(nn1C)CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Cc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The InChIKey is VAULLDQMAGWUBU-JXMROGBWSA-N. The full InChI is InChI=1S/C27H23ClFN7O4/c1-15-24-20(31-34(15)2)11-12-35(26(24)22(37)13-16-3-5-17(6-4-16)27(39)40)23(38)10-7-18-21(36-14-30-32-33-36)9-8-19(28)25(18)29/h3-10,14,26H,11-13H2,1-2H3,(H,39,40)/b10-7+.

What are the key properties of 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid?

4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid has a molecular weight of 563.98 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]pyridin-4-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 153014990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).