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

C17H19ClF3N5O2 — CID 67457380

IUPAC2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H18F3N5O2.ClH/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;1H
InChIKeyXMRCHXGJDWZSBB-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.61
Rot. Bonds4

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

2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (PubChem CID 67457380) has the molecular formula C17H19ClF3N5O2 and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
PubChem CID67457380
Molecular FormulaC17H19ClF3N5O2
Molecular Weight417.82 g/mol
Exact Mass417.12
IUPAC Name2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl
InChIInChI=1S/C17H18F3N5O2.ClH/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;1H
InChIKeyXMRCHXGJDWZSBB-UHFFFAOYSA-N
XLogP3.61
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.61
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;hydrochloride?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (CID 67457380) is 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride is CC(C)(C)COc1ccc(-n2[nH]cc(-n3cnc(C(F)(F)F)c3)c2=O)nc1.Cl.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The InChIKey is XMRCHXGJDWZSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2.ClH/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;1H.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride has a molecular weight of 417.82 g/mol, XLogP of 3.61, 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;hydrochloride is sourced from PubChem (CID 67457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).