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

C20H20F4N4O2 — CID 146568903

IUPAC4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCOCC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H20F4N4O2/c21-14-4-1-12(2-5-14)3-6-15-18(13-7-9-30-10-8-13)27-28(19(15)29)17-11-16(25-26-17)20(22,23)24/h1-2,4-5,11,13,27H,3,6-10H2,(H,25,26)
InChIKeyHVVFAHUKLOLPSS-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.73
Rot. Bonds5

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

4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 146568903) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID146568903
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CCOCC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H20F4N4O2/c21-14-4-1-12(2-5-14)3-6-15-18(13-7-9-30-10-8-13)27-28(19(15)29)17-11-16(25-26-17)20(22,23)24/h1-2,4-5,11,13,27H,3,6-10H2,(H,25,26)
InChIKeyHVVFAHUKLOLPSS-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 146568903) is 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CCOCC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is HVVFAHUKLOLPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-14-4-1-12(2-5-14)3-6-15-18(13-7-9-30-10-8-13)27-28(19(15)29)17-11-16(25-26-17)20(22,23)24/h1-2,4-5,11,13,27H,3,6-10H2,(H,25,26).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 424.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146568903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).