1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine

C111H117Cl5N32 — CID 158217833

IUPAC1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine
SMILESCCc1cccn1-c1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.CN1CCN(CCn2nc(-n3cccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.Cn1cccc1-c1nn(C2C[C@H]3CC[C@@H](C2)N3)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12
InChIInChI=1S/C24H28ClN7.C23H23ClN6.C22H24ClN7.2C21H21ClN6/c1-3-19-10-7-11-31(19)24-20-21(25)22(18-8-5-4-6-9-18)26-27-23(20)32(28-24)17-16-30-14-12-29(2)13-15-30;1-29-11-5-8-18(29)22-19-20(24)21(14-6-3-2-4-7-14)26-27-23(19)30(28-22)17-12-15-9-10-16(13-17)25-15;1-27-11-13-28(14-12-27)15-16-30-21-18(22(26-30)29-9-5-6-10-29)19(23)20(24-25-21)17-7-3-2-4-8-17;2*1-27-12-6-10-16(27)20-17-18(22)19(14-7-3-2-4-8-14)24-25-21(17)28(26-20)13-15-9-5-11-23-15/h4-11H,3,12-17H2,1-2H3;2-8,11,15-17,25H,9-10,12-13H2,1H3;2-10H,11-16H2,1H3;2*2-4,6-8,10,12,15,23H,5,9,11,13H2,1H3/t;15-,16+,17?;;2*15-/m...10/s1
InChIKeyGCWMDJUFNMRXBI-ONPFHFCESA-N
MW2076.65 g/mol
LogP19.35
Rot. Bonds22

About 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine

1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine (PubChem CID 158217833) has the molecular formula C111H117Cl5N32 and a molecular weight of 2076.65 g/mol. Its IUPAC name is 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine
PubChem CID158217833
Molecular FormulaC111H117Cl5N32
Molecular Weight2076.65 g/mol
Exact Mass2072.86
IUPAC Name1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine
SMILESCCc1cccn1-c1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.CN1CCN(CCn2nc(-n3cccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.Cn1cccc1-c1nn(C2C[C@H]3CC[C@@H](C2)N3)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12
InChIInChI=1S/C24H28ClN7.C23H23ClN6.C22H24ClN7.2C21H21ClN6/c1-3-19-10-7-11-31(19)24-20-21(25)22(18-8-5-4-6-9-18)26-27-23(20)32(28-24)17-16-30-14-12-29(2)13-15-30;1-29-11-5-8-18(29)22-19-20(24)21(14-6-3-2-4-7-14)26-27-23(19)30(28-22)17-12-15-9-10-16(13-17)25-15;1-27-11-13-28(14-12-27)15-16-30-21-18(22(26-30)29-9-5-6-10-29)19(23)20(24-25-21)17-7-3-2-4-8-17;2*1-27-12-6-10-16(27)20-17-18(22)19(14-7-3-2-4-8-14)24-25-21(17)28(26-20)13-15-9-5-11-23-15/h4-11H,3,12-17H2,1-2H3;2-8,11,15-17,25H,9-10,12-13H2,1H3;2-10H,11-16H2,1H3;2*2-4,6-8,10,12,15,23H,5,9,11,13H2,1H3/t;15-,16+,17?;;2*15-/m...10/s1
InChIKeyGCWMDJUFNMRXBI-ONPFHFCESA-N
XLogP19.35
TPSA291.70 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.65
LogP ≤ 519.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Analyze 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine with MolForge

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Related Compounds

4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-6-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-ethylpyrazol-3-yl]-N-(4-fluoro-1-methylpyrazol-5-yl)-5-methylpyrimidin-2-amine
CID 155376550
4-[5-[[4-[(7S)-5-[difluoro-(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methylpyrimidin-2-yl]amino]-1-(difluoromethyl)pyrazol-3-yl]-6-[(7R)-5-[(2,4-difluorophenyl)-difluoromethyl]-7-(fluoromethyl)-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-5-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 155376640
4-chloro-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-chloro-1-(2-imidazol-1-ylethyl)-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine
CID 157098914
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(2,2-difluoropropyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-[4-(dimethylamino)piperidin-1-yl]ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3-ethynylpiperidin-1-yl)ethanone;2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
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4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
CID 157337926
4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-[(E)-3-methoxyprop-1-enyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
CID 157368020
8-Chloro-3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[[4-(4-fluorophenyl)-4-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-8-methyl-7-(4-phenylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridine;3-(cyclopropylmethyl)-7-[(4-phenylpiperazin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;methane
CID 157499716
5-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;5-[2-(3-cyclopropylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;5-[2-(3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;5-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 157562477
6-(5-Chloro-3-pyridinyl)-3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(5-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(5-isocyano-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(6-isocyano-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(5-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-6-(1-propylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
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5-Amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile;8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenylimidazo[1,2-c]pyrimidin-5-amine
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2-Tert-butyl-6-chloroimidazo[1,2-b]pyridazine;bis(2-tert-butyl-8-chloro-6-methylimidazo[1,2-a]pyridine);3-tert-butyl-6-chloro-2-methylimidazo[1,2-b]pyridazine;2-tert-butyl-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-tert-butyl-3-chloropyrazolo[1,5-a]pyrimidine;2-tert-butyl-5-chloropyrazolo[1,5-a]pyrimidine;3-tert-butyl-5-chloropyrazolo[1,5-a]pyrimidine;2-tert-butylimidazo[1,2-a]pyrazine;3-tert-butylimidazo[1,2-a]pyrimidine;3-tert-butylimidazo[1,2-b]pyridazine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-b]pyridazine;3-tert-butylpyrazolo[1,5-a]pyridine;2-tert-butylpyrazolo[1,5-a]pyrimidine;3-tert-butylpyrazolo[1,5-a]pyrimidine;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine;2-tert-butyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
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N-[6-(2-chlorophenyl)-3,4-dimethyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[6-(2-chlorophenyl)-4,5-dimethyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[6-(2-chlorophenyl)-4-methyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[6-(2-chlorophenyl)-4-(trifluoromethyl)-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(4,5-dimethyl-6-phenyl-2-pyridinyl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen
CID 158111940

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine?
The IUPAC name of 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine (CID 158217833) is 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine is CCc1cccn1-c1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.CN1CCN(CCn2nc(-n3cccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.Cn1cccc1-c1nn(C2C[C@H]3CC[C@@H](C2)N3)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12.Cn1cccc1-c1nn(C[C@H]2CCCN2)c2nnc(-c3ccccc3)c(Cl)c12.
What is the InChIKey of 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine?
The InChIKey is GCWMDJUFNMRXBI-ONPFHFCESA-N. The full InChI is InChI=1S/C24H28ClN7.C23H23ClN6.C22H24ClN7.2C21H21ClN6/c1-3-19-10-7-11-31(19)24-20-21(25)22(18-8-5-4-6-9-18)26-27-23(20)32(28-24)17-16-30-14-12-29(2)13-15-30;1-29-11-5-8-18(29)22-19-20(24)21(14-6-3-2-4-7-14)26-27-23(19)30(28-22)17-12-15-9-10-16(13-17)25-15;1-27-11-13-28(14-12-27)15-16-30-21-18(22(26-30)29-9-5-6-10-29)19(23)20(24-25-21)17-7-3-2-4-8-17;2*1-27-12-6-10-16(27)20-17-18(22)19(14-7-3-2-4-8-14)24-25-21(17)28(26-20)13-15-9-5-11-23-15/h4-11H,3,12-17H2,1-2H3;2-8,11,15-17,25H,9-10,12-13H2,1H3;2-10H,11-16H2,1H3;2*2-4,6-8,10,12,15,23H,5,9,11,13H2,1H3/t;15-,16+,17?;;2*15-/m...10/s1.
What are the key properties of 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine?
1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 2076.65 g/mol, XLogP of 19.35, 22 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-4-chloro-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrol-1-ylpyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine;4-chloro-3-(1-methylpyrrol-2-yl)-5-phenyl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 158217833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).