5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C14H18F3N3O3 — CID 175695074

IUPAC5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)n1cc(C2C3OC(CC3O)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3/c1-5(2)20-4-6(12(19-20)14(15,16)17)9-10(13(18)22)8-3-7(21)11(9)23-8/h4-5,7-11,21H,3H2,1-2H3,(H2,18,22)
InChIKeyVOCNNGCSRUCBFR-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.20
Rot. Bonds3

About 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 175695074) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID175695074
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)n1cc(C2C3OC(CC3O)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3/c1-5(2)20-4-6(12(19-20)14(15,16)17)9-10(13(18)22)8-3-7(21)11(9)23-8/h4-5,7-11,21H,3H2,1-2H3,(H2,18,22)
InChIKeyVOCNNGCSRUCBFR-UHFFFAOYSA-N
XLogP1.20
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627261
3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627278
(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627471
5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146627472
methyl (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153603122
3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771619
1-Hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771623
1-Hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771630
4-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771634
(1R,2R,3S,4R,5S)-5-hydroxy-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163414046
(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-5-hydroxy-N-[4-methyl-3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163465590
(1R,2R,3S,4R,5S)-3-(1,3-dimethylpyrazol-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 163532243

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 175695074) is 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC(C)n1cc(C2C3OC(CC3O)C2C(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VOCNNGCSRUCBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-5(2)20-4-6(12(19-20)14(15,16)17)9-10(13(18)22)8-3-7(21)11(9)23-8/h4-5,7-11,21H,3H2,1-2H3,(H2,18,22).
What are the key properties of 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 333.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 175695074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).