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

C119H109Cl4FN30O10 — CID 162236534

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 162236534) has the molecular formula C119H109Cl4FN30O10 and a molecular weight of 2280.19 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 162236534
• Molecular Formula: C119H109Cl4FN30O10
• Molecular Weight: 2280.19 g/mol
• Exact Mass: 2276.77
• IUPAC Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: CC(=O)c1ccc(CC(=O)C2c3c(C)nn(Cc4ccccc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CCc1nn(C)c2c1C(C(=O)Cc1ccc(C(C)=O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.Cc1c2c(nn1C)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(-c2ncc[nH]2)cc1.Cc1ccc(CC(=O)C2c3c(nn(C)c3C)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C34H29ClFN7O3.C29H26ClN9O2.C29H28ClN7O3.C27H26ClN7O2/c1-21-32-29(42(38-21)19-24-6-4-3-5-7-24)16-17-41(34(32)30(45)18-23-8-10-25(11-9-23)22(2)44)31(46)15-12-26-28(43-20-37-39-40-43)14-13-27(35)33(26)36;1-18-27-23(34-37(18)2)11-14-38(26(41)10-7-21-16-22(30)8-9-24(21)39-17-33-35-36-39)28(27)25(40)15-19-3-5-20(6-4-19)29-31-12-13-32-29;1-4-23-28-25(35(3)32-23)13-14-36(29(28)26(39)15-19-5-7-20(8-6-19)18(2)38)27(40)12-9-21-16-22(30)10-11-24(21)37-17-31-33-34-37;1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)33(3)30-22(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-23(20)35-16-29-31-32-35/h3-15,20,34H,16-19H2,1-2H3;3-10,12-13,16-17,28H,11,14-15H2,1-2H3,(H,31,32);5-12,16-17,29H,4,13-15H2,1-3H3;4-11,15-16,27H,12-14H2,1-3H3/b15-12+;10-7+;12-9+;11-8+
• InChIKey: ZWDCLBZEGWVZRQ-FZBWAZQMSA-N
• XLogP: 16.24
• TPSA: 458.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.19
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

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

The IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one (CID 162236534) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3c(C)nn(Cc4ccccc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1.CCc1nn(C)c2c1C(C(=O)Cc1ccc(C(C)=O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.Cc1c2c(nn1C)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Cc1ccc(-c2ncc[nH]2)cc1.Cc1ccc(CC(=O)C2c3c(nn(C)c3C)CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is ZWDCLBZEGWVZRQ-FZBWAZQMSA-N. The full InChI is InChI=1S/C34H29ClFN7O3.C29H26ClN9O2.C29H28ClN7O3.C27H26ClN7O2/c1-21-32-29(42(38-21)19-24-6-4-3-5-7-24)16-17-41(34(32)30(45)18-23-8-10-25(11-9-23)22(2)44)31(46)15-12-26-28(43-20-37-39-40-43)14-13-27(35)33(26)36;1-18-27-23(34-37(18)2)11-14-38(26(41)10-7-21-16-22(30)8-9-24(21)39-17-33-35-36-39)28(27)25(40)15-19-3-5-20(6-4-19)29-31-12-13-32-29;1-4-23-28-25(35(3)32-23)13-14-36(29(28)26(39)15-19-5-7-20(8-6-19)18(2)38)27(40)12-9-21-16-22(30)10-11-24(21)37-17-31-33-34-37;1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)33(3)30-22(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-23(20)35-16-29-31-32-35/h3-15,20,34H,16-19H2,1-2H3;3-10,12-13,16-17,28H,11,14-15H2,1-2H3,(H,31,32);5-12,16-17,29H,4,13-15H2,1-3H3;4-11,15-16,27H,12-14H2,1-3H3/b15-12+;10-7+;12-9+;11-8+.

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 2280.19 g/mol, XLogP of 16.24, 30 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1-benzyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-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]-3-ethyl-1-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)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-2,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 162236534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).