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

C23H24ClN7 — CID 90108722

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H24ClN7/c1-29-11-13-30(14-12-29)15-16-31-23-19(22(28-31)18-9-5-6-10-25-18)20(24)21(26-27-23)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyDXHMHDLCKVPURV-UHFFFAOYSA-N
MW433.95 g/mol
LogP3.46
Rot. Bonds5

About 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-pyridin-2-ylpyrazolo[3,4-c]pyridazine (PubChem CID 90108722) has the molecular formula C23H24ClN7 and a molecular weight of 433.95 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine
PubChem CID90108722
Molecular FormulaC23H24ClN7
Molecular Weight433.95 g/mol
Exact Mass433.18
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H24ClN7/c1-29-11-13-30(14-12-29)15-16-31-23-19(22(28-31)18-9-5-6-10-25-18)20(24)21(26-27-23)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyDXHMHDLCKVPURV-UHFFFAOYSA-N
XLogP3.46
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-pyridin-2-ylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine (CID 90108722) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccccn3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine?
The InChIKey is DXHMHDLCKVPURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7/c1-29-11-13-30(14-12-29)15-16-31-23-19(22(28-31)18-9-5-6-10-25-18)20(24)21(26-27-23)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of 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-pyridin-2-ylpyrazolo[3,4-c]pyridazine has a molecular weight of 433.95 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-pyridin-2-ylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90108722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).