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

C20H18F6N4O2 — CID 163202269

IUPAC4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CC2CCOCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H18F6N4O2/c21-19(22,23)13-3-1-12(2-4-13)17-14(9-11-5-7-32-8-6-11)18(31)30(29-17)16-10-15(27-28-16)20(24,25)26/h1-4,10-11,29H,5-9H2,(H,27,28)
InChIKeyJVGWCQHTHPGSGY-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.56
Rot. Bonds4

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

4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 163202269) has the molecular formula C20H18F6N4O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID163202269
Molecular FormulaC20H18F6N4O2
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Name4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CC2CCOCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H18F6N4O2/c21-19(22,23)13-3-1-12(2-4-13)17-14(9-11-5-7-32-8-6-11)18(31)30(29-17)16-10-15(27-28-16)20(24,25)26/h1-4,10-11,29H,5-9H2,(H,27,28)
InChIKeyJVGWCQHTHPGSGY-UHFFFAOYSA-N
XLogP4.56
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.56
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
5-(3-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-3-ol
CID 146569070
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
N-(6-fluoro-1H-indazol-3-yl)-3-(oxan-4-yl)propanamide
CID 128036058
4-morpholin-4-yl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 59173964

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 163202269) is 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is O=c1c(CC2CCOCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is JVGWCQHTHPGSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O2/c21-19(22,23)13-3-1-12(2-4-13)17-14(9-11-5-7-32-8-6-11)18(31)30(29-17)16-10-15(27-28-16)20(24,25)26/h1-4,10-11,29H,5-9H2,(H,27,28).
What are the key properties of 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 460.38 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 163202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).