2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C18H15F3N2O2 — CID 91107682

IUPAC2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Cc2ccc(O)cc2)c(C(F)(F)F)[nH]n1Cc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)16-15(10-12-6-8-14(24)9-7-12)17(25)23(22-16)11-13-4-2-1-3-5-13/h1-9,22,24H,10-11H2
InChIKeyPFTMJNFWDGUIKU-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.54
Rot. Bonds4

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

2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91107682) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91107682
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(Cc2ccc(O)cc2)c(C(F)(F)F)[nH]n1Cc1ccccc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)16-15(10-12-6-8-14(24)9-7-12)17(25)23(22-16)11-13-4-2-1-3-5-13/h1-9,22,24H,10-11H2
InChIKeyPFTMJNFWDGUIKU-UHFFFAOYSA-N
XLogP3.54
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 91107682) is 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(Cc2ccc(O)cc2)c(C(F)(F)F)[nH]n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PFTMJNFWDGUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)16-15(10-12-6-8-14(24)9-7-12)17(25)23(22-16)11-13-4-2-1-3-5-13/h1-9,22,24H,10-11H2.
What are the key properties of 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 348.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91107682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).