4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one

C21H16F3N5O2 — CID 21106491

IUPAC4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C21H16F3N5O2/c1-12-10-18(27-26-12)25-19-15-4-2-3-5-16(15)20(31)29(28-19)11-17(30)13-6-8-14(9-7-13)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,27,28)
InChIKeyGYEHAWHVTQCLGS-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.07
Rot. Bonds5

About 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one

4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one (PubChem CID 21106491) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one
PubChem CID21106491
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one
SMILESCc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIInChI=1S/C21H16F3N5O2/c1-12-10-18(27-26-12)25-19-15-4-2-3-5-16(15)20(31)29(28-19)11-17(30)13-6-8-14(9-7-13)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,27,28)
InChIKeyGYEHAWHVTQCLGS-UHFFFAOYSA-N
XLogP4.07
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.07
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-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one (CID 21106491) is 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one is Cc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one?
The InChIKey is GYEHAWHVTQCLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-12-10-18(27-26-12)25-19-15-4-2-3-5-16(15)20(31)29(28-19)11-17(30)13-6-8-14(9-7-13)21(22,23)24/h2-10H,11H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one?
4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one has a molecular weight of 427.39 g/mol, XLogP of 4.07, 5 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-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]phthalazin-1-one is sourced from PubChem (CID 21106491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).