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

C18H16N6O — CID 11681507

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C18H16N6O/c1-12-10-16(22-21-12)20-17-14-4-2-3-5-15(14)18(25)24(23-17)11-13-6-8-19-9-7-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyCJFBBEOLBIMHEX-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.61
Rot. Bonds4

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

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one (PubChem CID 11681507) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one
PubChem CID11681507
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C18H16N6O/c1-12-10-16(22-21-12)20-17-14-4-2-3-5-15(14)18(25)24(23-17)11-13-6-8-19-9-7-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyCJFBBEOLBIMHEX-UHFFFAOYSA-N
XLogP2.61
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.61
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]-2-(pyridin-4-ylmethyl)phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one (CID 11681507) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one is Cc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one?
The InChIKey is CJFBBEOLBIMHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-12-10-16(22-21-12)20-17-14-4-2-3-5-15(14)18(25)24(23-17)11-13-6-8-19-9-7-13/h2-10H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(pyridin-4-ylmethyl)phthalazin-1-one has a molecular weight of 332.37 g/mol, XLogP of 2.61, 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]-2-(pyridin-4-ylmethyl)phthalazin-1-one is sourced from PubChem (CID 11681507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).