4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine

C22H29ClN8 — CID 90131814

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(N3CCNCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C22H29ClN8/c1-28-11-13-29(14-12-28)15-16-31-21-18(22(27-31)30-9-7-24-8-10-30)19(23)20(25-26-21)17-5-3-2-4-6-17/h2-6,24H,7-16H2,1H3
InChIKeyLGJZQWRVWLLTAF-UHFFFAOYSA-N
MW440.98 g/mol
LogP1.80
Rot. Bonds5

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine (PubChem CID 90131814) has the molecular formula C22H29ClN8 and a molecular weight of 440.98 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine
PubChem CID90131814
Molecular FormulaC22H29ClN8
Molecular Weight440.98 g/mol
Exact Mass440.22
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(N3CCNCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C22H29ClN8/c1-28-11-13-29(14-12-28)15-16-31-21-18(22(27-31)30-9-7-24-8-10-30)19(23)20(25-26-21)17-5-3-2-4-6-17/h2-6,24H,7-16H2,1H3
InChIKeyLGJZQWRVWLLTAF-UHFFFAOYSA-N
XLogP1.80
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine (CID 90131814) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(N3CCNCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine?
The InChIKey is LGJZQWRVWLLTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8/c1-28-11-13-29(14-12-28)15-16-31-21-18(22(27-31)30-9-7-24-8-10-30)19(23)20(25-26-21)17-5-3-2-4-6-17/h2-6,24H,7-16H2,1H3.
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine has a molecular weight of 440.98 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperazin-1-ylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90131814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).