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

C12H13F3N2O4 — CID 146627277

IUPAC1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C2C3CCC(O)(O3)C2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-17-4-5(9(16-17)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(18)19/h4,6-8,20H,2-3H2,1H3,(H,18,19)
InChIKeyCZJUWIBGIOKJOZ-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.10
Rot. Bonds2

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

1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146627277) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146627277
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C2C3CCC(O)(O3)C2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4/c1-17-4-5(9(16-17)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(18)19/h4,6-8,20H,2-3H2,1H3,(H,18,19)
InChIKeyCZJUWIBGIOKJOZ-UHFFFAOYSA-N
XLogP1.10
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.10
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-carboxylic acid?
The IUPAC name of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146627277) is 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc(C2C3CCC(O)(O3)C2C(=O)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-carboxylic acid?
The InChIKey is CZJUWIBGIOKJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-17-4-5(9(16-17)12(13,14)15)7-6-2-3-11(20,21-6)8(7)10(18)19/h4,6-8,20H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
1-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.10, 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-carboxylic acid is sourced from PubChem (CID 146627277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).