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

C26H22ClN7O4 — CID 148545069

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

4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid (PubChem CID 148545069) has the molecular formula C26H22ClN7O4 and a molecular weight of 531.96 g/mol. Its IUPAC name is 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148545069
• Molecular Formula: C26H22ClN7O4
• Molecular Weight: 531.96 g/mol
• Exact Mass: 531.14
• IUPAC Name: 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid
• SMILES: Cn1cc2c(n1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H22ClN7O4/c1-32-14-20-21(29-32)10-11-33(25(20)23(35)12-16-2-4-17(5-3-16)26(37)38)24(36)9-6-18-13-19(27)7-8-22(18)34-15-28-30-31-34/h2-9,13-15,25H,10-12H2,1H3,(H,37,38)/b9-6+
• InChIKey: MSXXURCVKSLKOY-RMKNXTFCSA-N
• XLogP: 2.70
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.96
LogP ≤ 5	2.70
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-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid (CID 148545069) is 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-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-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid is Cn1cc2c(n1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(C(=O)O)cc1.

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

The InChIKey is MSXXURCVKSLKOY-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H22ClN7O4/c1-32-14-20-21(29-32)10-11-33(25(20)23(35)12-16-2-4-17(5-3-16)26(37)38)24(36)9-6-18-13-19(27)7-8-22(18)34-15-28-30-31-34/h2-9,13-15,25H,10-12H2,1H3,(H,37,38)/b9-6+.

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

4-[2-[5-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid has a molecular weight of 531.96 g/mol, XLogP of 2.70, 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-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-4-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148545069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).