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

C18H16F4N4O — CID 146569078

IUPAC5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H16F4N4O/c19-12-6-1-10(2-7-12)3-8-13-16(11-4-5-11)25-26(17(13)27)15-9-14(23-24-15)18(20,21)22/h1-2,6-7,9,11,25H,3-5,8H2,(H,23,24)
InChIKeyJLBXUTZRXNOUGU-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.71
Rot. Bonds5

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

5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 146569078) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID146569078
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C18H16F4N4O/c19-12-6-1-10(2-7-12)3-8-13-16(11-4-5-11)25-26(17(13)27)15-9-14(23-24-15)18(20,21)22/h1-2,6-7,9,11,25H,3-5,8H2,(H,23,24)
InChIKeyJLBXUTZRXNOUGU-UHFFFAOYSA-N
XLogP3.71
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 146569078) is 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is JLBXUTZRXNOUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O/c19-12-6-1-10(2-7-12)3-8-13-16(11-4-5-11)25-26(17(13)27)15-9-14(23-24-15)18(20,21)22/h1-2,6-7,9,11,25H,3-5,8H2,(H,23,24).
What are the key properties of 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 380.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).