3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine

C75H78Cl3N19O2 — CID 159543775

IUPAC3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cc4ccccc4o3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3ccc4c(c3)CCO4)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H25ClN6O.C26H27ClN6O.C23H26ClN7/c1-31-11-13-32(14-12-31)15-16-33-26-22(23(27)24(28-29-26)18-7-3-2-4-8-18)25(30-33)21-17-19-9-5-6-10-20(19)34-21;1-31-10-12-32(13-11-31)14-15-33-26-22(23(27)25(28-29-26)18-5-3-2-4-6-18)24(30-33)20-7-8-21-19(17-20)9-16-34-21;1-28-11-13-30(14-12-28)15-16-31-23-19(22(27-31)18-9-6-10-29(18)2)20(24)21(25-26-23)17-7-4-3-5-8-17/h2-10,17H,11-16H2,1H3;2-8,17H,9-16H2,1H3;3-10H,11-16H2,1-2H3
InChIKeyMENRHDHVGYCERD-UHFFFAOYSA-N
MW1383.94 g/mol
LogP12.20
Rot. Bonds15

About 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine

3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 159543775) has the molecular formula C75H78Cl3N19O2 and a molecular weight of 1383.94 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID159543775
Molecular FormulaC75H78Cl3N19O2
Molecular Weight1383.94 g/mol
Exact Mass1381.57
IUPAC Name3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cc4ccccc4o3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3ccc4c(c3)CCO4)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H25ClN6O.C26H27ClN6O.C23H26ClN7/c1-31-11-13-32(14-12-31)15-16-33-26-22(23(27)24(28-29-26)18-7-3-2-4-8-18)25(30-33)21-17-19-9-5-6-10-20(19)34-21;1-31-10-12-32(13-11-31)14-15-33-26-22(23(27)25(28-29-26)18-5-3-2-4-6-18)24(30-33)20-7-8-21-19(17-20)9-16-34-21;1-28-11-13-30(14-12-28)15-16-31-23-19(22(27-31)18-9-6-10-29(18)2)20(24)21(25-26-23)17-7-4-3-5-8-17/h2-10,17H,11-16H2,1H3;2-8,17H,9-16H2,1H3;3-10H,11-16H2,1-2H3
InChIKeyMENRHDHVGYCERD-UHFFFAOYSA-N
XLogP12.20
TPSA177.54 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.94
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine with MolForge

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Related Compounds

CID 157426545
CID 157426545
2-[4-[5-amino-2-(1-benzofuran-2-yl)-9-chloro-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]furan-2-yl]-9-chloro-7-[5-[9-chloro-5-(dimethylamino)-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-1H-pyrrol-3-yl]-N-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 146612138
5-chloro-3-[4-[(2S)-2-ethyl-3,3-dimethylbutyl]-6-(furan-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-chloro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-phenylpyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-[4-(5-cyclopropylfuran-2-yl)-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 157140928
7-(5-Chlorofuran-2-yl)-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrido[3,4-b]pyrazin-5-amine;8-(2-chloro-6-methyl-4-pyridinyl)-7-(5-methylfuran-2-yl)pyrido[3,4-b]pyrazin-5-amine;8-(8-chloroquinolin-6-yl)-7-(4-fluorophenyl)pyrido[3,4-b]pyrazin-5-amine;7-(1-methylpyrazol-3-yl)-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrido[3,4-b]pyrazin-5-amine;7-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,6-naphthyridin-5-amine
CID 157552985
2-[4-chloro-3-(cyclopenten-1-yl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-3-(1H-indol-2-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(5-methylfuran-2-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
CID 157736792
4,12-Bis(5-phenylpyrazino[2,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrazino[2,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 157767306
7-(1,3-dimethylimidazol-1-ium-2-yl)-8-methylindolizine;1,3-dimethyl-2-(7-methylindolizin-8-yl)-3a,7a-dihydrobenzimidazol-3-ium;(2S)-1,2-dimethyl-3-(8-methylindolizin-1-yl)-2H-benzimidazole;1-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-2-methylindolizine;2-methyl-1-(1-methylindolizin-8-yl)-[1]benzofuro[2,3-c]pyridin-2-ium;3-methyl-2-(2-methylpyrazol-2-ium-1-yl)indolizine
CID 158281884
4-Chloro-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethyl]morpholine;4-chloro-3-(4-methoxyphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one
CID 158501835
4,12-Bis(9-phenylpyridazino[3,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(9-phenylpyrimido[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(9-phenylpyridazino[3,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(9-phenylpyrimido[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 158577513
1-(1-benzofuran-5-yl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-(3-ethenylphenyl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-(3-fluorophenyl)-N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;1-(3-methylphenyl)-N-[(7-morpholin-4-yl-2-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]methanimine;N-[(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanimine
CID 158655376
7-(1,3-dimethylimidazol-1-ium-2-yl)-8-methylindolizine;(2S)-1,2-dimethyl-3-(8-methylindolizin-1-yl)-2H-benzimidazole;1,3-dimethyl-2-(7-methylindolizin-8-yl)benzimidazol-3-ium;1-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-2-methylindolizine;2-methyl-1-(1-methylindolizin-8-yl)-[1]benzofuro[2,3-c]pyridin-2-ium;3-methyl-2-(2-methylpyrazol-2-ium-1-yl)indolizine
CID 159133761
[7-(2-Chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[7-(3-chloro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[7-(6-fluoro-3-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 159183648

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 159543775) is 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3cc4ccccc4o3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3ccc4c(c3)CCO4)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is MENRHDHVGYCERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O.C26H27ClN6O.C23H26ClN7/c1-31-11-13-32(14-12-31)15-16-33-26-22(23(27)24(28-29-26)18-7-3-2-4-8-18)25(30-33)21-17-19-9-5-6-10-20(19)34-21;1-31-10-12-32(13-11-31)14-15-33-26-22(23(27)25(28-29-26)18-5-3-2-4-6-18)24(30-33)20-7-8-21-19(17-20)9-16-34-21;1-28-11-13-30(14-12-28)15-16-31-23-19(22(27-31)18-9-6-10-29(18)2)20(24)21(25-26-23)17-7-4-3-5-8-17/h2-10,17H,11-16H2,1H3;2-8,17H,9-16H2,1H3;3-10H,11-16H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 1383.94 g/mol, XLogP of 12.20, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 159543775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).