4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane

C68H82Cl3N21S — CID 158855043

IUPAC4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
SMILESC.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4
InChIKeyIZYCKKJAWLADAM-UHFFFAOYSA-N
MW1331.98 g/mol
LogP11.95
Rot. Bonds15

About 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane

4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane (PubChem CID 158855043) has the molecular formula C68H82Cl3N21S and a molecular weight of 1331.98 g/mol. Its IUPAC name is 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane.

Molecular Properties

Compound Name4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
PubChem CID158855043
Molecular FormulaC68H82Cl3N21S
Molecular Weight1331.98 g/mol
Exact Mass1329.58
IUPAC Name4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane
SMILESC.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4
InChIKeyIZYCKKJAWLADAM-UHFFFAOYSA-N
XLogP11.95
TPSA191.81 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.98
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane with MolForge

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Related Compounds

N-[6-(2-chlorophenyl)-4-methyl-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[6-(2-chlorophenyl)-4-methyl-2-pyridinyl]-5-methyl-1,3-thiazol-2-amine;N-[6-(2-chlorophenyl)-4-(trifluoromethyl)-2-pyridinyl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-6-methylpyrimidin-4-yl)-5-fluoro-1H-indazol-3-amine;5-fluoro-N-[6-methyl-2-[(1S,2S)-2-methylcyclohexyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 157891348
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-phenyl-1,3-thiazol-2-amine
CID 88079044
N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methyl-1,3-thiazol-2-amine;N-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-methyl-1,3-thiazol-2-amine
CID 88079441
(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 145248433
4-Chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
CID 157073242
2,3-dihydro-1H-pyrrolizine;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;1H-imidazo[4,5-b]pyridine;bis(3H-imidazo[4,5-c]pyridine);imidazo[1,2-c]pyrimidine;indolizine;2H-isoindole;7H-purine;pyrazolo[1,5-a]pyridine;1H-pyrazolo[5,4-b]pyridine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine;4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 157084127
2,3-dihydro-1H-pyrrolizine;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;3H-imidazo[4,5-c]pyridine;imidazo[1,2-c]pyrimidine;indolizine;2H-isoindole;7H-purine;pyrazolo[1,5-a]pyridine;1H-pyrazolo[5,4-c]pyridine;pyrrolo[1,2-b]pyridazine;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridine;4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 157430700
4-Chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
CID 157451128
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-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 157664783
4-Chloro-3,5-diphenyl-1-(pyridin-2-ylmethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3,5-diphenyl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3,5-diphenyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-c]pyridazine;4-chloro-1-(2-methylsulfonylethyl)-3,5-diphenylpyrazolo[3,4-c]pyridazine
CID 157707480
2,3-dihydro-1H-pyrrolizine;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;bis(1H-imidazo[4,5-b]pyridine);bis(3H-imidazo[4,5-c]pyridine);imidazo[1,2-c]pyrimidine;indolizine;2H-isoindole;7H-purine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;4,5,6,7-tetrahydro-1,3-benzothiazole;4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine;4,5,6,7-tetrahydro-3H-pyrrolo[3,2-c]pyridine;4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 157984138
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The IUPAC name of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane (CID 158855043) is 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane.
What is the SMILES notation for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The canonical SMILES for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane is C.C.C.CN1CCN(CCn2nc(-c3ccn[nH]3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cscn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(C3=CCC=C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
The InChIKey is IZYCKKJAWLADAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6.C21H23ClN8.C21H22ClN7S.3CH4/c1-28-11-13-29(14-12-28)15-16-30-23-19(21(27-30)17-9-5-6-10-17)20(24)22(25-26-23)18-7-3-2-4-8-18;1-28-9-11-29(12-10-28)13-14-30-21-17(20(27-30)16-7-8-23-24-16)18(22)19(25-26-21)15-5-3-2-4-6-15;1-27-7-9-28(10-8-27)11-12-29-21-17(20(26-29)16-13-30-14-23-16)18(22)19(24-25-21)15-5-3-2-4-6-15;;;/h2-5,7-10H,6,11-16H2,1H3;2-8H,9-14H2,1H3,(H,23,24);2-6,13-14H,7-12H2,1H3;3*1H4.
What are the key properties of 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane?
4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane has a molecular weight of 1331.98 g/mol, XLogP of 11.95, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyclopenta-1,4-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]-1,3-thiazole;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine;methane is sourced from PubChem (CID 158855043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).