2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

C21H20F3N5O3 — CID 10321378

IUPAC2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-13(2-4-15)19-18(16-5-8-25-12-26-16)20(28-27-19)14-6-9-29(10-7-14)17(31)11-30/h1-5,8,12,14,30H,6-7,9-11H2,(H,27,28)
InChIKeyOLYBRKNMSSJJIV-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.13
Rot. Bonds5

About 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone

2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 10321378) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
PubChem CID10321378
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-13(2-4-15)19-18(16-5-8-25-12-26-16)20(28-27-19)14-6-9-29(10-7-14)17(31)11-30/h1-5,8,12,14,30H,6-7,9-11H2,(H,27,28)
InChIKeyOLYBRKNMSSJJIV-UHFFFAOYSA-N
XLogP3.13
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone (CID 10321378) is 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is OLYBRKNMSSJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)32-15-3-1-13(2-4-15)19-18(16-5-8-25-12-26-16)20(28-27-19)14-6-9-29(10-7-14)17(31)11-30/h1-5,8,12,14,30H,6-7,9-11H2,(H,27,28).
What are the key properties of 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 447.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[4-pyrimidin-4-yl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 10321378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).