5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one

C20H20F4N4O2 — CID 146569070

IUPAC5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H20F4N4O2/c21-14-3-1-2-13(10-14)18-15(5-4-12-6-8-30-9-7-12)19(29)28(27-18)17-11-16(25-26-17)20(22,23)24/h1-3,10-12,27H,4-9H2,(H,25,26)
InChIKeyJJSUFJDRTKNFJZ-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.07
Rot. Bonds5

About 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one

5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 146569070) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID146569070
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H20F4N4O2/c21-14-3-1-2-13(10-14)18-15(5-4-12-6-8-30-9-7-12)19(29)28(27-18)17-11-16(25-26-17)20(22,23)24/h1-3,10-12,27H,4-9H2,(H,25,26)
InChIKeyJJSUFJDRTKNFJZ-UHFFFAOYSA-N
XLogP4.07
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-fluorophenyl)ethyl]-5-tetrahydropyran-4-yl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146568903
5-(4-methylsulfonylphenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569065
2-(3-cyclopropyl-1H-pyrazol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]pyrazol-3-ol
CID 146569066
ethyl 4-[2-[5-hydroxy-3-phenyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-4-yl]ethyl]benzoate
CID 146569071
5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569078
4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569167
5-(3-methylsulfonylphenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163201788
5-(4-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163201802
isopropyl 4-[4-[2-(4-fluorophenyl)ethyl]-5-hydroxy-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-yl]piperidine-1-carboxylate
CID 163202268
4-(tetrahydropyran-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 163202269
N-(6-fluoro-1H-indazol-3-yl)-3-(oxan-4-yl)propanamide
CID 128036058
3,4-difluoro-N-[N'-(oxan-4-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965824

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 146569070) is 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is O=c1c(CCC2CCOCC2)c(-c2cccc(F)c2)[nH]n1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is JJSUFJDRTKNFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-14-3-1-2-13(10-14)18-15(5-4-12-6-8-30-9-7-12)19(29)28(27-18)17-11-16(25-26-17)20(22,23)24/h1-3,10-12,27H,4-9H2,(H,25,26).
What are the key properties of 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 424.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).