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

C21H28N6O4S — CID 141224782

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(S(=O)(=O)CCN4CCOCC4)ccc23)n[nH]1
InChIInChI=1S/C21H28N6O4S/c1-14(2)27-21(28)18-13-16(32(29,30)11-8-26-6-9-31-10-7-26)4-5-17(18)20(25-27)22-19-12-15(3)23-24-19/h4-5,12-14H,6-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyNYVFYQKPXOJXSK-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.86
Rot. Bonds7

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

4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one (PubChem CID 141224782) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one
PubChem CID141224782
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(S(=O)(=O)CCN4CCOCC4)ccc23)n[nH]1
InChIInChI=1S/C21H28N6O4S/c1-14(2)27-21(28)18-13-16(32(29,30)11-8-26-6-9-31-10-7-26)4-5-17(18)20(25-27)22-19-12-15(3)23-24-19/h4-5,12-14H,6-11H2,1-3H3,(H2,22,23,24,25)
InChIKeyNYVFYQKPXOJXSK-UHFFFAOYSA-N
XLogP1.86
TPSA122.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one (CID 141224782) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one is Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(S(=O)(=O)CCN4CCOCC4)ccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one?
The InChIKey is NYVFYQKPXOJXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-14(2)27-21(28)18-13-16(32(29,30)11-8-26-6-9-31-10-7-26)4-5-17(18)20(25-27)22-19-12-15(3)23-24-19/h4-5,12-14H,6-11H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one has a molecular weight of 460.56 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethylsulfonyl)-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 141224782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).