4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one

C20H19N5O3S — CID 11611230

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C20H19N5O3S/c1-13-11-18(23-22-13)21-19-16-5-3-4-6-17(16)20(26)25(24-19)12-14-7-9-15(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyLFCPSKGFPCUNRQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.62
Rot. Bonds5

About 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one (PubChem CID 11611230) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one
PubChem CID11611230
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C20H19N5O3S/c1-13-11-18(23-22-13)21-19-16-5-3-4-6-17(16)20(26)25(24-19)12-14-7-9-15(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3,(H2,21,22,23,24)
InChIKeyLFCPSKGFPCUNRQ-UHFFFAOYSA-N
XLogP2.62
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one (CID 11611230) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one is Cc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one?
The InChIKey is LFCPSKGFPCUNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-11-18(23-22-13)21-19-16-5-3-4-6-17(16)20(26)25(24-19)12-14-7-9-15(10-8-14)29(2,27)28/h3-11H,12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one has a molecular weight of 409.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(4-methylsulfonylphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 11611230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).