4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine

C21H23ClN8 — CID 90131852

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccn[nH]4)nnc32)CC1
InChIInChI=1S/C21H23ClN8/c1-28-9-11-29(12-10-28)13-14-30-21-17(19(27-30)15-5-3-2-4-6-15)18(22)20(25-26-21)16-7-8-23-24-16/h2-8H,9-14H2,1H3,(H,23,24)
InChIKeyUSOUGMXSTDRWBB-UHFFFAOYSA-N
MW422.92 g/mol
LogP2.78
Rot. Bonds5

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine (PubChem CID 90131852) has the molecular formula C21H23ClN8 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine
PubChem CID90131852
Molecular FormulaC21H23ClN8
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccn[nH]4)nnc32)CC1
InChIInChI=1S/C21H23ClN8/c1-28-9-11-29(12-10-28)13-14-30-21-17(19(27-30)15-5-3-2-4-6-15)18(22)20(25-26-21)16-7-8-23-24-16/h2-8H,9-14H2,1H3,(H,23,24)
InChIKeyUSOUGMXSTDRWBB-UHFFFAOYSA-N
XLogP2.78
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 52.78
H-Bond Donors ≤ 51
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]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine (CID 90131852) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccn[nH]4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine?
The InChIKey is USOUGMXSTDRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8/c1-28-9-11-29(12-10-28)13-14-30-21-17(19(27-30)15-5-3-2-4-6-15)18(22)20(25-26-21)16-7-8-23-24-16/h2-8H,9-14H2,1H3,(H,23,24).
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine has a molecular weight of 422.92 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 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]-3-phenyl-5-(1H-pyrazol-5-yl)pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90131852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).