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

C19H15F2N5O — CID 11603072

IUPAC2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3cc(F)cc(F)c3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H15F2N5O/c1-11-6-17(24-23-11)22-18-15-4-2-3-5-16(15)19(27)26(25-18)10-12-7-13(20)9-14(21)8-12/h2-9H,10H2,1H3,(H2,22,23,24,25)
InChIKeyFULBCSTUNJDMJE-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.50
Rot. Bonds4

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

2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (PubChem CID 11603072) has the molecular formula C19H15F2N5O and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
PubChem CID11603072
Molecular FormulaC19H15F2N5O
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one
SMILESCc1cc(Nc2nn(Cc3cc(F)cc(F)c3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C19H15F2N5O/c1-11-6-17(24-23-11)22-18-15-4-2-3-5-16(15)19(27)26(25-18)10-12-7-13(20)9-14(21)8-12/h2-9H,10H2,1H3,(H2,22,23,24,25)
InChIKeyFULBCSTUNJDMJE-UHFFFAOYSA-N
XLogP3.50
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one (CID 11603072) is 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is Cc1cc(Nc2nn(Cc3cc(F)cc(F)c3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
The InChIKey is FULBCSTUNJDMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O/c1-11-6-17(24-23-11)22-18-15-4-2-3-5-16(15)19(27)26(25-18)10-12-7-13(20)9-14(21)8-12/h2-9H,10H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one?
2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one has a molecular weight of 367.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]phthalazin-1-one is sourced from PubChem (CID 11603072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).