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

C20H27N7O — CID 11545405

IUPAC7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIInChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyVLOGKAVNBJBYON-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.50
Rot. Bonds4

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

7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (PubChem CID 11545405) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
PubChem CID11545405
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one
SMILESCc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIInChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyVLOGKAVNBJBYON-UHFFFAOYSA-N
XLogP2.50
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one (CID 11545405) is 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(N4CCN(C)CC4)ccc23)n[nH]1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
The InChIKey is VLOGKAVNBJBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24).
What are the key properties of 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one?
7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one has a molecular weight of 381.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 11545405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).