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

C22H27N7O3 — CID 11561187

IUPAC7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(Nc4cc(C)[nH]n4)nn(C(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C22H27N7O3/c1-13(2)29-22(32)18-12-16(21(31)28-9-7-27(8-10-28)15(4)30)5-6-17(18)20(26-29)23-19-11-14(3)24-25-19/h5-6,11-13H,7-10H2,1-4H3,(H2,23,24,25,26)
InChIKeyGEHNTOIVTVZWJU-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.06
Rot. Bonds4

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

7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (PubChem CID 11561187) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
PubChem CID11561187
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCC(=O)N1CCN(C(=O)c2ccc3c(Nc4cc(C)[nH]n4)nn(C(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C22H27N7O3/c1-13(2)29-22(32)18-12-16(21(31)28-9-7-27(8-10-28)15(4)30)5-6-17(18)20(26-29)23-19-11-14(3)24-25-19/h5-6,11-13H,7-10H2,1-4H3,(H2,23,24,25,26)
InChIKeyGEHNTOIVTVZWJU-UHFFFAOYSA-N
XLogP2.06
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (CID 11561187) is 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is CC(=O)N1CCN(C(=O)c2ccc3c(Nc4cc(C)[nH]n4)nn(C(C)C)c(=O)c3c2)CC1.
What is the InChIKey of 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The InChIKey is GEHNTOIVTVZWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-13(2)29-22(32)18-12-16(21(31)28-9-7-27(8-10-28)15(4)30)5-6-17(18)20(26-29)23-19-11-14(3)24-25-19/h5-6,11-13H,7-10H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one has a molecular weight of 437.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazine-1-carbonyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 11561187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).