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

C14H12F3N5O — CID 11551547

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C14H12F3N5O/c1-8-6-11(20-19-8)18-12-9-4-2-3-5-10(9)13(23)22(21-12)7-14(15,16)17/h2-6H,7H2,1H3,(H2,18,19,20,21)
InChIKeyZKNCQUCCUXIJKY-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.73
Rot. Bonds3

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

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one (PubChem CID 11551547) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one
PubChem CID11551547
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one
SMILESCc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C14H12F3N5O/c1-8-6-11(20-19-8)18-12-9-4-2-3-5-10(9)13(23)22(21-12)7-14(15,16)17/h2-6H,7H2,1H3,(H2,18,19,20,21)
InChIKeyZKNCQUCCUXIJKY-UHFFFAOYSA-N
XLogP2.73
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one (CID 11551547) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one is Cc1cc(Nc2nn(CC(F)(F)F)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
The InChIKey is ZKNCQUCCUXIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-8-6-11(20-19-8)18-12-9-4-2-3-5-10(9)13(23)22(21-12)7-14(15,16)17/h2-6H,7H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one has a molecular weight of 323.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(2,2,2-trifluoroethyl)phthalazin-1-one is sourced from PubChem (CID 11551547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).