3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C21H22N8O — CID 167062337

IUPAC3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1ncncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C21H22N8O/c1-14-18(12-22-13-23-14)29-19(30)11-17-21(26-29)20(25-24-17)15-3-5-16(6-4-15)28-9-7-27(2)8-10-28/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeyKOYRRAXFLISIKF-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.63
Rot. Bonds3

About 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062337) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062337
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1ncncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C21H22N8O/c1-14-18(12-22-13-23-14)29-19(30)11-17-21(26-29)20(25-24-17)15-3-5-16(6-4-15)28-9-7-27(2)8-10-28/h3-6,11-13,24H,7-10H2,1-2H3
InChIKeyKOYRRAXFLISIKF-UHFFFAOYSA-N
XLogP1.63
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062337) is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1ncncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is KOYRRAXFLISIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-14-18(12-22-13-23-14)29-19(30)11-17-21(26-29)20(25-24-17)15-3-5-16(6-4-15)28-9-7-27(2)8-10-28/h3-6,11-13,24H,7-10H2,1-2H3.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 402.46 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methylpyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).