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

C24H20F4N4O — CID 146569066

IUPAC2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H20F4N4O/c25-18-10-1-14(2-11-18)3-12-19-22(16-6-8-17(9-7-16)24(26,27)28)31-32(23(19)33)21-13-20(29-30-21)15-4-5-15/h1-2,6-11,13,15,31H,3-5,12H2,(H,29,30)
InChIKeyJOUSWVUWOBNJFS-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.38
Rot. Bonds6

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

2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 146569066) has the molecular formula C24H20F4N4O and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID146569066
Molecular FormulaC24H20F4N4O
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC Name2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H20F4N4O/c25-18-10-1-14(2-11-18)3-12-19-22(16-6-8-17(9-7-16)24(26,27)28)31-32(23(19)33)21-13-20(29-30-21)15-4-5-15/h1-2,6-11,13,15,31H,3-5,12H2,(H,29,30)
InChIKeyJOUSWVUWOBNJFS-UHFFFAOYSA-N
XLogP5.38
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 146569066) is 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C2CC2)[nH]n1.
What is the InChIKey of 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is JOUSWVUWOBNJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O/c25-18-10-1-14(2-11-18)3-12-19-22(16-6-8-17(9-7-16)24(26,27)28)31-32(23(19)33)21-13-20(29-30-21)15-4-5-15/h1-2,6-11,13,15,31H,3-5,12H2,(H,29,30).
What are the key properties of 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 456.44 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).