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

C112H101Cl4F2N31O9 — CID 158781859

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 158781859) has the molecular formula C112H101Cl4F2N31O9 and a molecular weight of 2205.06 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• PubChem CID: 158781859
• Molecular Formula: C112H101Cl4F2N31O9
• Molecular Weight: 2205.06 g/mol
• Exact Mass: 2201.71
• IUPAC Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one
• SMILES: C=C1CCc2cc(CC(=O)C3c4c(C)nn(C)c4CCN3C(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)ccc2N1.CC(=O)c1ccc(CC(=O)C2c3cn[nH]c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1nn(C)c2c1C(C(=O)Cc1ccc(-c3ncc[nH]3)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2
• InChI: InChI=1S/C30H28ClFN8O2.C29H25ClFN9O2.C27H26ClN7O2.C26H22ClN7O3/c1-17-4-6-20-14-19(5-9-23(20)34-17)15-26(41)30-28-18(2)35-38(3)25(28)12-13-39(30)27(42)11-7-21-24(40-16-33-36-37-40)10-8-22(31)29(21)32;1-17-26-23(38(2)35-17)11-14-39(28(26)24(41)15-18-3-5-19(6-4-18)29-32-12-13-33-29)25(42)10-7-20-22(40-16-34-36-37-40)9-8-21(30)27(20)31;1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)30-33(3)23(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-22(20)35-16-29-31-32-35;1-16(35)18-4-2-17(3-5-18)12-24(36)26-21-14-28-30-22(21)10-11-33(26)25(37)9-6-19-13-20(27)7-8-23(19)34-15-29-31-32-34/h5,7-11,14,16,30,34H,1,4,6,12-13,15H2,2-3H3;3-10,12-13,16,28H,11,14-15H2,1-2H3,(H,32,33);4-11,15-16,27H,12-14H2,1-3H3;2-9,13-15,26H,10-12H2,1H3,(H,28,30)/b11-7+;10-7+;11-8+;9-6+
• InChIKey: IREJSZFRMVBJIQ-KDMHKVLBSA-N
• XLogP: 14.97
• TPSA: 463.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2205.06
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 158781859) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is C=C1CCc2cc(CC(=O)C3c4c(C)nn(C)c4CCN3C(=O)/C=C/c3c(-n4cnnn4)ccc(Cl)c3F)ccc2N1.CC(=O)c1ccc(CC(=O)C2c3cn[nH]c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1ccc(CC(=O)C2c3c(C)nn(C)c3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.Cc1nn(C)c2c1C(C(=O)Cc1ccc(-c3ncc[nH]3)cc1)N(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)CC2.

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

The InChIKey is IREJSZFRMVBJIQ-KDMHKVLBSA-N. The full InChI is InChI=1S/C30H28ClFN8O2.C29H25ClFN9O2.C27H26ClN7O2.C26H22ClN7O3/c1-17-4-6-20-14-19(5-9-23(20)34-17)15-26(41)30-28-18(2)35-38(3)25(28)12-13-39(30)27(42)11-7-21-24(40-16-33-36-37-40)10-8-22(31)29(21)32;1-17-26-23(38(2)35-17)11-14-39(28(26)24(41)15-18-3-5-19(6-4-18)29-32-12-13-33-29)25(42)10-7-20-22(40-16-34-36-37-40)9-8-21(30)27(20)31;1-17-4-6-19(7-5-17)14-24(36)27-26-18(2)30-33(3)23(26)12-13-34(27)25(37)11-8-20-15-21(28)9-10-22(20)35-16-29-31-32-35;1-16(35)18-4-2-17(3-5-18)12-24(36)26-21-14-28-30-22(21)10-11-33(26)25(37)9-6-19-13-20(27)7-8-23(19)34-15-29-31-32-34/h5,7-11,14,16,30,34H,1,4,6,12-13,15H2,2-3H3;3-10,12-13,16,28H,11,14-15H2,1-2H3,(H,32,33);4-11,15-16,27H,12-14H2,1-3H3;2-9,13-15,26H,10-12H2,1H3,(H,28,30)/b11-7+;10-7+;11-8+;9-6+.

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

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 2205.06 g/mol, XLogP of 14.97, 26 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-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-[1,3-dimethyl-4-[2-(2-methylidene-3,4-dihydro-1H-quinolin-6-yl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-[4-[2-[4-(1H-imidazol-2-yl)phenyl]acetyl]-1,3-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one;(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[1,3-dimethyl-4-[2-(4-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 158781859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).