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

C47H55ClN14O2S — CID 157073242

IUPAC4-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
SMILESCN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H29N7O2S.C23H26ClN7/c1-28-12-14-30(15-13-28)16-17-31-24-20(22(27-31)19-10-7-11-29(19)2)23(34(3,32)33)21(25-26-24)18-8-5-4-6-9-18;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/h4-11H,12-17H2,1-3H3;3-10H,11-16H2,1-2H3
InChIKeyACRDAQZDNBQGRU-UHFFFAOYSA-N
MW915.57 g/mol
LogP5.55
Rot. Bonds11

About 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

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 (PubChem CID 157073242) has the molecular formula C47H55ClN14O2S and a molecular weight of 915.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157073242
Molecular FormulaC47H55ClN14O2S
Molecular Weight915.57 g/mol
Exact Mass914.40
IUPAC Name4-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
SMILESCN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H29N7O2S.C23H26ClN7/c1-28-12-14-30(15-13-28)16-17-31-24-20(22(27-31)19-10-7-11-29(19)2)23(34(3,32)33)21(25-26-24)18-8-5-4-6-9-18;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/h4-11H,12-17H2,1-3H3;3-10H,11-16H2,1-2H3
InChIKeyACRDAQZDNBQGRU-UHFFFAOYSA-N
XLogP5.55
TPSA144.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

2-[6-(4-Chlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 159098847
3-Chloro-2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine;2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)pyrazolo[4,3-c]pyridine
CID 160312445
4-Chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;2-[4-chloro-3-(1,1-difluoroethyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyrrolidin-1-ylpyrazolo[3,4-c]pyridazine
CID 161918721
1,2-Bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(1,3,5-trimethylpyrazol-4-yl)hydrazine
CID 68792318
1,2-Bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(2-pyridin-2-ylethyl)hydrazine
CID 68795431
1-[2-(4-Methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
CID 74220806
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
4-Chloro-3-cyclopentyl-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-chloro-2-methyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-fluoro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-5-phenylpyrazolo[3,4-c]pyridazine;methane
CID 157461978
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
4-Chloro-5-(2,5-dimethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3,5-diphenyl-1-(2-pyrazol-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-5-(2-ethylpyrrol-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-pyrrol-1-ylpyrazolo[3,4-c]pyridazine
CID 158408074
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
CID 158435078
4-Chloro-3-cyclopropyl-1-(2-methylsulfonylethyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine
CID 158499800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCn2nc(-c3cccn3C)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 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?
The InChIKey is ACRDAQZDNBQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.C23H26ClN7/c1-28-12-14-30(15-13-28)16-17-31-24-20(22(27-31)19-10-7-11-29(19)2)23(34(3,32)33)21(25-26-24)18-8-5-4-6-9-18;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/h4-11H,12-17H2,1-3H3;3-10H,11-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 915.57 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157073242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).