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

C27H24ClN7O4 — CID 148943614

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

4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid (PubChem CID 148943614) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148943614
• Molecular Formula: C27H24ClN7O4
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid
• SMILES: Cc1nn(C)c2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C27H24ClN7O4/c1-16-21-11-12-34(24(37)10-7-19-14-20(28)8-9-22(19)35-15-29-31-32-35)26(25(21)33(2)30-16)23(36)13-17-3-5-18(6-4-17)27(38)39/h3-10,14-15,26H,11-13H2,1-2H3,(H,38,39)/b10-7+
• InChIKey: POKACZKGHPGQPH-JXMROGBWSA-N
• XLogP: 3.01
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	3.01
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-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid (CID 148943614) is 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid is Cc1nn(C)c2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(C(=O)O)cc1.

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

The InChIKey is POKACZKGHPGQPH-JXMROGBWSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-16-21-11-12-34(24(37)10-7-19-14-20(28)8-9-22(19)35-15-29-31-32-35)26(25(21)33(2)30-16)23(36)13-17-3-5-18(6-4-17)27(38)39/h3-10,14-15,26H,11-13H2,1-2H3,(H,38,39)/b10-7+.

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

4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid has a molecular weight of 545.99 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-7-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148943614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).