4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine

C22H26ClN8+ — CID 123386807

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-n4ccc[n+]4C)nnc32)CC1
InChIInChI=1S/C22H26ClN8/c1-27-11-13-29(14-12-27)15-16-30-21-18(20(26-30)17-7-4-3-5-8-17)19(23)22(25-24-21)31-10-6-9-28(31)2/h3-10H,11-16H2,1-2H3/q+1
InChIKeyIQGLRTOWEQMWLV-UHFFFAOYSA-N
MW437.96 g/mol
LogP2.01
Rot. Bonds5

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 123386807) has the molecular formula C22H26ClN8+ and a molecular weight of 437.96 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine
PubChem CID123386807
Molecular FormulaC22H26ClN8+
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-n4ccc[n+]4C)nnc32)CC1
InChIInChI=1S/C22H26ClN8/c1-27-11-13-29(14-12-27)15-16-30-21-18(20(26-30)17-7-4-3-5-8-17)19(23)22(25-24-21)31-10-6-9-28(31)2/h3-10H,11-16H2,1-2H3/q+1
InChIKeyIQGLRTOWEQMWLV-UHFFFAOYSA-N
XLogP2.01
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine (CID 123386807) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-n4ccc[n+]4C)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is IQGLRTOWEQMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN8/c1-27-11-13-29(14-12-27)15-16-30-21-18(20(26-30)17-7-4-3-5-8-17)19(23)22(25-24-21)31-10-6-9-28(31)2/h3-10H,11-16H2,1-2H3/q+1.
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 437.96 g/mol, XLogP of 2.01, 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-(2-methylpyrazol-2-ium-1-yl)-3-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 123386807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).