4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one

C22H20F3N3O3 — CID 69064456

IUPAC4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(-c3cc(OCc4ccccc4OC(F)(F)F)n[nH]3)cn2)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-4-2-1-3-16(20)13-30-21-11-19(27-28-21)15-7-10-18(26-12-15)14-5-8-17(29)9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,27,28)
InChIKeyQWKBWPORGKMVHQ-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.18
Rot. Bonds6

About 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one

4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one (PubChem CID 69064456) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one
PubChem CID69064456
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one
SMILESO=C1CCC(c2ccc(-c3cc(OCc4ccccc4OC(F)(F)F)n[nH]3)cn2)CC1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-4-2-1-3-16(20)13-30-21-11-19(27-28-21)15-7-10-18(26-12-15)14-5-8-17(29)9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,27,28)
InChIKeyQWKBWPORGKMVHQ-UHFFFAOYSA-N
XLogP5.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one?
The IUPAC name of 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one (CID 69064456) is 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one.
What is the SMILES notation for 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one?
The canonical SMILES for 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one is O=C1CCC(c2ccc(-c3cc(OCc4ccccc4OC(F)(F)F)n[nH]3)cn2)CC1.
What is the InChIKey of 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one?
The InChIKey is QWKBWPORGKMVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-4-2-1-3-16(20)13-30-21-11-19(27-28-21)15-7-10-18(26-12-15)14-5-8-17(29)9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H,27,28).
What are the key properties of 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one?
4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one has a molecular weight of 431.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(trifluoromethoxy)phenyl]methoxy]-1H-pyrazol-5-yl]-2-pyridinyl]cyclohexan-1-one is sourced from PubChem (CID 69064456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).