4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one

C21H27N7O — CID 44596441

IUPAC4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one
SMILESCc1ccc(N2CCN(CCn3nc(C)c(-c4ccn[nH]4)c(N)c3=O)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-15-3-5-17(6-4-15)27-12-9-26(10-13-27)11-14-28-21(29)20(22)19(16(2)25-28)18-7-8-23-24-18/h3-8H,9-14,22H2,1-2H3,(H,23,24)
InChIKeySGQGWTWTXHBABV-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.65
Rot. Bonds5

About 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one

4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one (PubChem CID 44596441) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one
PubChem CID44596441
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one
SMILESCc1ccc(N2CCN(CCn3nc(C)c(-c4ccn[nH]4)c(N)c3=O)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-15-3-5-17(6-4-15)27-12-9-26(10-13-27)11-14-28-21(29)20(22)19(16(2)25-28)18-7-8-23-24-18/h3-8H,9-14,22H2,1-2H3,(H,23,24)
InChIKeySGQGWTWTXHBABV-UHFFFAOYSA-N
XLogP1.65
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one?
The IUPAC name of 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one (CID 44596441) is 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one.
What is the SMILES notation for 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one?
The canonical SMILES for 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one is Cc1ccc(N2CCN(CCn3nc(C)c(-c4ccn[nH]4)c(N)c3=O)CC2)cc1.
What is the InChIKey of 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one?
The InChIKey is SGQGWTWTXHBABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-3-5-17(6-4-15)27-12-9-26(10-13-27)11-14-28-21(29)20(22)19(16(2)25-28)18-7-8-23-24-18/h3-8H,9-14,22H2,1-2H3,(H,23,24).
What are the key properties of 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one?
4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one has a molecular weight of 393.50 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-5-(1H-pyrazol-5-yl)pyridazin-3-one is sourced from PubChem (CID 44596441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).