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

C120H103Cl4FN28O12 — CID 158832670

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 158832670) has the molecular formula C120H103Cl4FN28O12 and a molecular weight of 2290.14 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 158832670
• Molecular Formula: C120H103Cl4FN28O12
• Molecular Weight: 2290.14 g/mol
• Exact Mass: 2286.70
• IUPAC Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)c1ccc(CC(=O)C2c3c(nn(C)c3C)CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(-c4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(C)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(Cc4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C33H28ClN7O3.C32H26ClN7O3.C28H25ClFN7O3.C27H24ClN7O3/c1-22(42)25-9-7-23(8-10-25)17-31(43)33-28-20-39(19-24-5-3-2-4-6-24)36-29(28)15-16-40(33)32(44)14-11-26-18-27(34)12-13-30(26)41-21-35-37-38-41;1-21(41)23-9-7-22(8-10-23)17-30(42)32-27-19-39(26-5-3-2-4-6-26)35-28(27)15-16-38(32)31(43)14-11-24-18-25(33)12-13-29(24)40-20-34-36-37-40;1-16-26-22(32-35(16)3)12-13-36(28(26)24(39)14-18-4-6-19(7-5-18)17(2)38)25(40)11-8-20-23(37-15-31-33-34-37)10-9-21(29)27(20)30;1-17(36)19-5-3-18(4-6-19)13-25(37)27-22-15-33(2)30-23(22)11-12-34(27)26(38)10-7-20-14-21(28)8-9-24(20)35-16-29-31-32-35/h2-14,18,20-21,33H,15-17,19H2,1H3;2-14,18-20,32H,15-17H2,1H3;4-11,15,28H,12-14H2,1-3H3;3-10,14-16,27H,11-13H2,1-2H3/b2*14-11+;11-8+;10-7+
• InChIKey: IXFXUBNCDNUACA-DTFOWFHTSA-N
• XLogP: 16.22
• TPSA: 463.48 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.14
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 158832670) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3c(nn(C)c3C)CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(-c4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(C)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cn(Cc4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is IXFXUBNCDNUACA-DTFOWFHTSA-N. The full InChI is InChI=1S/C33H28ClN7O3.C32H26ClN7O3.C28H25ClFN7O3.C27H24ClN7O3/c1-22(42)25-9-7-23(8-10-25)17-31(43)33-28-20-39(19-24-5-3-2-4-6-24)36-29(28)15-16-40(33)32(44)14-11-26-18-27(34)12-13-30(26)41-21-35-37-38-41;1-21(41)23-9-7-22(8-10-23)17-30(42)32-27-19-39(26-5-3-2-4-6-26)35-28(27)15-16-38(32)31(43)14-11-24-18-25(33)12-13-29(24)40-20-34-36-37-40;1-16-26-22(32-35(16)3)12-13-36(28(26)24(39)14-18-4-6-19(7-5-18)17(2)38)25(40)11-8-20-23(37-15-31-33-34-37)10-9-21(29)27(20)30;1-17(36)19-5-3-18(4-6-19)13-25(37)27-22-15-33(2)30-23(22)11-12-34(27)26(38)10-7-20-14-21(28)8-9-24(20)35-16-29-31-32-35/h2-14,18,20-21,33H,15-17,19H2,1H3;2-14,18-20,32H,15-17H2,1H3;4-11,15,28H,12-14H2,1-3H3;3-10,14-16,27H,11-13H2,1-2H3/b2*14-11+;11-8+;10-7+.

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 2290.14 g/mol, XLogP of 16.22, 31 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 158832670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).