2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one

C17H18F3N5O2 — CID 59603662

IUPAC2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1
InChIInChI=1S/C17H18F3N5O2/c1-16(2,3)9-27-11-4-5-14(21-6-11)25-15(26)12(7-23-25)24-8-13(22-10-24)17(18,19)20/h4-8,10,23H,9H2,1-3H3
InChIKeyZPSJJKMEJNJHQD-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.19
Rot. Bonds4

About 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one

2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one (PubChem CID 59603662) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
PubChem CID59603662
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1
InChIInChI=1S/C17H18F3N5O2/c1-16(2,3)9-27-11-4-5-14(21-6-11)25-15(26)12(7-23-25)24-8-13(22-10-24)17(18,19)20/h4-8,10,23H,9H2,1-3H3
InChIKeyZPSJJKMEJNJHQD-UHFFFAOYSA-N
XLogP3.19
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one (CID 59603662) is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one is CC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
The InChIKey is ZPSJJKMEJNJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-16(2,3)9-27-11-4-5-14(21-6-11)25-15(26)12(7-23-25)24-8-13(22-10-24)17(18,19)20/h4-8,10,23H,9H2,1-3H3.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one?
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one has a molecular weight of 381.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 59603662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).