1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine

C24H29N7O2S — CID 74220806

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H29N7O2S/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/h4-11H,12-17H2,1-3H3
InChIKeyWQZHUEIOYWGBAO-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.15
Rot. Bonds6

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-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 74220806) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID74220806
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cccn3C)c3c(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H29N7O2S/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/h4-11H,12-17H2,1-3H3
InChIKeyWQZHUEIOYWGBAO-UHFFFAOYSA-N
XLogP2.15
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Cep-33779
CID 57336812
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
N,N-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta-[e]pyrazolo[1,5-a]pyrimidin-2-amine
CID 46867523
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
7-cyclohexyl-6-[4-(3-methylsulfonylphenyl)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958116
5-(Benzenesulfonyl)-4,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 44476704
4-(Benzenesulfonyl)-11-methyl-5-methylsulfanyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
CID 44476801
3-[(4-Fluorophenyl)sulfonyl]-7-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydropyrazolo[1,5-A]pyrido[4,3-D]pyrimidine
CID 44476804
7-Methyl-2-(methylsulfanyl)-3-(phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo[1,5-A]pyrido[3,4-E]pyrimidine
CID 58149665
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine (CID 74220806) is 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 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 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(S(C)(=O)=O)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is WQZHUEIOYWGBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/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/h4-11H,12-17H2,1-3H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrrol-2-yl)-4-methylsulfonyl-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 479.61 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 74220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).