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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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).