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

C16H19N5OS — CID 11624063

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one
SMILESCSc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C16H19N5OS/c1-9(2)21-16(22)13-8-11(23-4)5-6-12(13)15(20-21)17-14-7-10(3)18-19-14/h5-9H,1-4H3,(H2,17,18,19,20)
InChIKeySFPSMNFXHNJPKC-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.47
Rot. Bonds4

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

4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one (PubChem CID 11624063) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one
PubChem CID11624063
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one
SMILESCSc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1
InChIInChI=1S/C16H19N5OS/c1-9(2)21-16(22)13-8-11(23-4)5-6-12(13)15(20-21)17-14-7-10(3)18-19-14/h5-9H,1-4H3,(H2,17,18,19,20)
InChIKeySFPSMNFXHNJPKC-UHFFFAOYSA-N
XLogP3.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one (CID 11624063) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one is CSc1ccc2c(Nc3cc(C)[nH]n3)nn(C(C)C)c(=O)c2c1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one?
The InChIKey is SFPSMNFXHNJPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-9(2)21-16(22)13-8-11(23-4)5-6-12(13)15(20-21)17-14-7-10(3)18-19-14/h5-9H,1-4H3,(H2,17,18,19,20).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one has a molecular weight of 329.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-methylsulfanyl-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 11624063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).