(E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one

C₈₅H₇₉Cl₃FN₂₁O₉ — CID 157050717

About (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one

(E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 157050717) has the molecular formula C₈₅H₇₉Cl₃FN₂₁O₉ and a molecular weight of 1664.06 g/mol. Its IUPAC name is (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 157050717
• Molecular Formula: C₈₅H₇₉Cl₃FN₂₁O₉
• Molecular Weight: 1664.06 g/mol
• Exact Mass: 1661.54
• IUPAC Name: (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=C(O)c1ccc(CC(=O)C2c3nn(C)c(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.C=C(O)c1ccc(CC(=O)C2c3nn(CC)c(C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3c(c(C)nn3C)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C29H27ClFN7O3.2C28H26ClN7O3/c1-4-37-17(2)21-13-14-36(29(28(21)33-37)25(40)15-19-5-7-20(8-6-19)18(3)39)26(41)12-9-22-24(38-16-32-34-35-38)11-10-23(30)27(22)31;1-17-23-12-13-35(26(39)11-8-21-15-22(29)9-10-24(21)36-16-30-32-33-36)28(27(23)31-34(17)3)25(38)14-19-4-6-20(7-5-19)18(2)37;1-17-23-12-13-35(26(39)11-8-21-15-22(29)9-10-24(21)36-16-30-32-33-36)28(27(23)34(3)31-17)25(38)14-19-4-6-20(7-5-19)18(2)37/h5-12,16,29,39H,3-4,13-15H2,1-2H3;4-11,15-16,28,37H,2,12-14H2,1,3H3;4-11,15-16,28H,12-14H2,1-3H3/b12-9+;2*11-8+
• InChIKey: AAECDINWLPBDPK-OFMODOKRSA-N
• XLogP: 11.81
• TPSA: 353.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.06
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one (CID 157050717) is (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one is C=C(O)c1ccc(CC(=O)C2c3nn(C)c(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.C=C(O)c1ccc(CC(=O)C2c3nn(CC)c(C)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3c(c(C)nn3C)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is AAECDINWLPBDPK-OFMODOKRSA-N. The full InChI is InChI=1S/C29H27ClFN7O3.2C28H26ClN7O3/c1-4-37-17(2)21-13-14-36(29(28(21)33-37)25(40)15-19-5-7-20(8-6-19)18(3)39)26(41)12-9-22-24(38-16-32-34-35-38)11-10-23(30)27(22)31;1-17-23-12-13-35(26(39)11-8-21-15-22(29)9-10-24(21)36-16-30-32-33-36)28(27(23)31-34(17)3)25(38)14-19-4-6-20(7-5-19)18(2)37;1-17-23-12-13-35(26(39)11-8-21-15-22(29)9-10-24(21)36-16-30-32-33-36)28(27(23)34(3)31-17)25(38)14-19-4-6-20(7-5-19)18(2)37/h5-12,16,29,39H,3-4,13-15H2,1-2H3;4-11,15-16,28,37H,2,12-14H2,1,3H3;4-11,15-16,28H,12-14H2,1-3H3/b12-9+;2*11-8+.

What are the key properties of (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one?

(E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 1664.06 g/mol, XLogP of 11.81, 22 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-[2-(4-acetylphenyl)acetyl]-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[2-ethyl-7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-3-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[7-[2-[4-(1-hydroxyethenyl)phenyl]acetyl]-2,3-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 157050717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157050717 — identifiers, structure, computed properties (public domain)

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