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

C12H14F3N3O3 — CID 156771623

IUPAC1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3CCC(O)(O3)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3/c1-18-4-5(9(17-18)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(16)19/h4,6-8,20H,2-3H2,1H3,(H2,16,19)
InChIKeyCVRDENGNJBBLME-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.51
Rot. Bonds2

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

1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156771623) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156771623
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3CCC(O)(O3)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3/c1-18-4-5(9(17-18)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(16)19/h4,6-8,20H,2-3H2,1H3,(H2,16,19)
InChIKeyCVRDENGNJBBLME-UHFFFAOYSA-N
XLogP0.51
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156771623) is 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc(C2C3CCC(O)(O3)C2C(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CVRDENGNJBBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-18-4-5(9(17-18)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(16)19/h4,6-8,20H,2-3H2,1H3,(H2,16,19).
What are the key properties of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 305.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156771623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).