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

C18H16F3N3O — CID 23334290

IUPAC5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(N)c(-c3ccccc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-11-7-8-12(9-14(11)18(19,20)21)10-24-17(25)15(16(22)23-24)13-5-3-2-4-6-13/h2-9,23H,10,22H2,1H3
InChIKeyISOKGKDLWXEFOP-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.80
Rot. Bonds3

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

5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one (PubChem CID 23334290) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one
PubChem CID23334290
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(N)c(-c3ccccc3)c2=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O/c1-11-7-8-12(9-14(11)18(19,20)21)10-24-17(25)15(16(22)23-24)13-5-3-2-4-6-13/h2-9,23H,10,22H2,1H3
InChIKeyISOKGKDLWXEFOP-UHFFFAOYSA-N
XLogP3.80
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one (CID 23334290) is 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(N)c(-c3ccccc3)c2=O)cc1C(F)(F)F.
What is the InChIKey of 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one?
The InChIKey is ISOKGKDLWXEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-11-7-8-12(9-14(11)18(19,20)21)10-24-17(25)15(16(22)23-24)13-5-3-2-4-6-13/h2-9,23H,10,22H2,1H3.
What are the key properties of 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one?
5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one has a molecular weight of 347.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-4-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 23334290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).