7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one

C19H26N6OS — CID 24753587

IUPAC7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCSCCN(C)c1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C19H26N6OS/c1-12(2)25-19(26)16-11-14(24(4)8-9-27-5)6-7-15(16)18(23-25)20-17-10-13(3)21-22-17/h6-7,10-12H,8-9H2,1-5H3,(H2,20,21,22,23)
InChIKeyCMILIKMSDINGTL-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.55
Rot. Bonds7

About 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one

7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (PubChem CID 24753587) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
PubChem CID24753587
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCSCCN(C)c1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C19H26N6OS/c1-12(2)25-19(26)16-11-14(24(4)8-9-27-5)6-7-15(16)18(23-25)20-17-10-13(3)21-22-17/h6-7,10-12H,8-9H2,1-5H3,(H2,20,21,22,23)
InChIKeyCMILIKMSDINGTL-UHFFFAOYSA-N
XLogP3.55
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (CID 24753587) is 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is CSCCN(C)c1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1.
What is the InChIKey of 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The InChIKey is CMILIKMSDINGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-12(2)25-19(26)16-11-14(24(4)8-9-27-5)6-7-15(16)18(23-25)20-17-10-13(3)21-22-17/h6-7,10-12H,8-9H2,1-5H3,(H2,20,21,22,23).
What are the key properties of 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one has a molecular weight of 386.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(2-methylsulfanylethyl)amino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 24753587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).