2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone

C19H13F5N2O2 — CID 58083576

IUPAC2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(C(F)(F)F)ccc2O)n1
InChIInChI=1S/C19H13F5N2O2/c20-14-2-1-3-15(21)13(14)9-18(28)16-6-7-26(25-16)10-11-8-12(19(22,23)24)4-5-17(11)27/h1-8,27H,9-10H2
InChIKeyNMDAZCDOWLLADD-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.36
Rot. Bonds5

About 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone

2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone (PubChem CID 58083576) has the molecular formula C19H13F5N2O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
PubChem CID58083576
Molecular FormulaC19H13F5N2O2
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Name2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(C(F)(F)F)ccc2O)n1
InChIInChI=1S/C19H13F5N2O2/c20-14-2-1-3-15(21)13(14)9-18(28)16-6-7-26(25-16)10-11-8-12(19(22,23)24)4-5-17(11)27/h1-8,27H,9-10H2
InChIKeyNMDAZCDOWLLADD-UHFFFAOYSA-N
XLogP4.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone (CID 58083576) is 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone is O=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(C(F)(F)F)ccc2O)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The InChIKey is NMDAZCDOWLLADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O2/c20-14-2-1-3-15(21)13(14)9-18(28)16-6-7-26(25-16)10-11-8-12(19(22,23)24)4-5-17(11)27/h1-8,27H,9-10H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone has a molecular weight of 396.32 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[1-[[2-hydroxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 58083576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).