5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

C145H163ClN30O14S — CID 161469121

About 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione (PubChem CID 161469121) has the molecular formula C145H163ClN30O14S and a molecular weight of 2617.61 g/mol. Its IUPAC name is 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
• PubChem CID: 161469121
• Molecular Formula: C145H163ClN30O14S
• Molecular Weight: 2617.61 g/mol
• Exact Mass: 2615.24
• IUPAC Name: 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
• SMILES: CCOC(=O)C1CCCN(c2c(N3CCN(C(=O)C4C[C@@H]5CC[C@H]4C5)CC3)cnn(-c3ccccc3)c2=O)C1.Cc1c(Cl)cccc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2NCc2cccnc2)CC1.Cc1cc(C)c(C(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3N(C)CCc3ccccn3)CC2)c(C)c1.Cc1ccnc(SCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCCCC3)CC2)n1.O=C(c1c[nH]c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2N2CCOCC2)CC1
• InChI: InChI=1S/C33H36N6O3.C30H39N5O4.C28H27ClN6O2.C27H33N7O2S.C27H28N6O3/c1-23-20-24(2)29(25(3)21-23)31(40)33(42)38-18-16-37(17-19-38)28-22-35-39(27-11-6-5-7-12-27)32(41)30(28)36(4)15-13-26-10-8-9-14-34-26;1-2-39-30(38)23-7-6-12-34(20-23)27-26(19-31-35(29(27)37)24-8-4-3-5-9-24)32-13-15-33(16-14-32)28(36)25-18-21-10-11-22(25)17-21;1-20-23(10-5-11-24(20)29)27(36)34-15-13-33(14-16-34)25-19-32-35(22-8-3-2-4-9-22)28(37)26(25)31-18-21-7-6-12-30-17-21;1-20-12-13-28-27(30-20)37-19-24(35)33-16-14-32(15-17-33)23-18-29-34(22-10-6-3-7-11-22)26(36)25(23)31-21-8-4-2-5-9-21;34-26(22-18-28-23-9-5-4-8-21(22)23)32-12-10-30(11-13-32)24-19-29-33(20-6-2-1-3-7-20)27(35)25(24)31-14-16-36-17-15-31/h5-12,14,20-22H,13,15-19H2,1-4H3;3-5,8-9,19,21-23,25H,2,6-7,10-18,20H2,1H3;2-12,17,19,31H,13-16,18H2,1H3;3,6-7,10-13,18,21,31H,2,4-5,8-9,14-17,19H2,1H3;1-9,18-19,28H,10-17H2/t;21-,22+,23?,25?;;;/m.1.../s1
• InChIKey: WCVJVOSFQURZJW-CUHUGNBSSA-N
• XLogP: 17.05
• TPSA: 445.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.61
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?

The IUPAC name of 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione (CID 161469121) is 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.

What is the SMILES notation for 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?

The canonical SMILES for 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is CCOC(=O)C1CCCN(c2c(N3CCN(C(=O)C4C[C@@H]5CC[C@H]4C5)CC3)cnn(-c3ccccc3)c2=O)C1.Cc1c(Cl)cccc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2NCc2cccnc2)CC1.Cc1cc(C)c(C(=O)C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3N(C)CCc3ccccn3)CC2)c(C)c1.Cc1ccnc(SCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCCCC3)CC2)n1.O=C(c1c[nH]c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2N2CCOCC2)CC1.

What is the InChIKey of 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?

The InChIKey is WCVJVOSFQURZJW-CUHUGNBSSA-N. The full InChI is InChI=1S/C33H36N6O3.C30H39N5O4.C28H27ClN6O2.C27H33N7O2S.C27H28N6O3/c1-23-20-24(2)29(25(3)21-23)31(40)33(42)38-18-16-37(17-19-38)28-22-35-39(27-11-6-5-7-12-27)32(41)30(28)36(4)15-13-26-10-8-9-14-34-26;1-2-39-30(38)23-7-6-12-34(20-23)27-26(19-31-35(29(27)37)24-8-4-3-5-9-24)32-13-15-33(16-14-32)28(36)25-18-21-10-11-22(25)17-21;1-20-23(10-5-11-24(20)29)27(36)34-15-13-33(14-16-34)25-19-32-35(22-8-3-2-4-9-22)28(37)26(25)31-18-21-7-6-12-30-17-21;1-20-12-13-28-27(30-20)37-19-24(35)33-16-14-32(15-17-33)23-18-29-34(22-10-6-3-7-11-22)26(36)25(23)31-21-8-4-2-5-9-21;34-26(22-18-28-23-9-5-4-8-21(22)23)32-12-10-30(11-13-32)24-19-29-33(20-6-2-1-3-7-20)27(35)25(24)31-14-16-36-17-15-31/h5-12,14,20-22H,13,15-19H2,1-4H3;3-5,8-9,19,21-23,25H,2,6-7,10-18,20H2,1H3;2-12,17,19,31H,13-16,18H2,1H3;3,6-7,10-13,18,21,31H,2,4-5,8-9,14-17,19H2,1H3;1-9,18-19,28H,10-17H2/t;21-,22+,23?,25?;;;/m.1.../s1.

What are the key properties of 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?

5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione has a molecular weight of 2617.61 g/mol, XLogP of 17.05, 31 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chloro-2-methylbenzoyl)piperazin-1-yl]-2-phenyl-4-(pyridin-3-ylmethylamino)pyridazin-3-one;4-(cyclohexylamino)-5-[4-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]piperazin-1-yl]-2-phenylpyridazin-3-one;ethyl 1-[5-[4-[(1S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate;5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-4-morpholin-4-yl-2-phenylpyridazin-3-one;1-[4-[5-[methyl(2-pyridin-2-ylethyl)amino]-6-oxo-1-phenylpyridazin-4-yl]piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is sourced from PubChem (CID 161469121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).