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

C22H23N7O — CID 167062343

IUPAC3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1ccncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C22H23N7O/c1-15-7-8-23-14-19(15)29-20(30)13-18-22(26-29)21(25-24-18)16-3-5-17(6-4-16)28-11-9-27(2)10-12-28/h3-8,13-14,24H,9-12H2,1-2H3
InChIKeyOERQZQGINIZYLN-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.23
Rot. Bonds3

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

3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062343) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062343
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1ccncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C22H23N7O/c1-15-7-8-23-14-19(15)29-20(30)13-18-22(26-29)21(25-24-18)16-3-5-17(6-4-16)28-11-9-27(2)10-12-28/h3-8,13-14,24H,9-12H2,1-2H3
InChIKeyOERQZQGINIZYLN-UHFFFAOYSA-N
XLogP2.23
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062343) is 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1ccncc1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is OERQZQGINIZYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-7-8-23-14-19(15)29-20(30)13-18-22(26-29)21(25-24-18)16-3-5-17(6-4-16)28-11-9-27(2)10-12-28/h3-8,13-14,24H,9-12H2,1-2H3.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 401.47 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-methyl-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).