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

C19H16FN5O — CID 11508531

IUPAC2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H16FN5O/c1-12-10-17(23-22-12)21-18-15-4-2-3-5-16(15)19(26)25(24-18)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H2,21,22,23,24)
InChIKeyAQQWXMKDEBTQIT-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.36
Rot. Bonds4

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

2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 11508531) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID11508531
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H16FN5O/c1-12-10-17(23-22-12)21-18-15-4-2-3-5-16(15)19(26)25(24-18)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H2,21,22,23,24)
InChIKeyAQQWXMKDEBTQIT-UHFFFAOYSA-N
XLogP3.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 11508531) is 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is AQQWXMKDEBTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-12-10-17(23-22-12)21-18-15-4-2-3-5-16(15)19(26)25(24-18)11-13-6-8-14(20)9-7-13/h2-10H,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 349.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 11508531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).