3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid

C11H11F3N2O5 — CID 151162798

IUPAC3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid
SMILESO=C(O)c1cn(C(=O)O)nc1OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)10(1-2-10)3-4-21-7-6(8(17)18)5-16(15-7)9(19)20/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyNAPUBBNRUUBMIW-UHFFFAOYSA-N
MW308.21 g/mol
LogP2.22
Rot. Bonds5

About 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid

3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid (PubChem CID 151162798) has the molecular formula C11H11F3N2O5 and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid
PubChem CID151162798
Molecular FormulaC11H11F3N2O5
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid
SMILESO=C(O)c1cn(C(=O)O)nc1OCCC1(C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N2O5/c12-11(13,14)10(1-2-10)3-4-21-7-6(8(17)18)5-16(15-7)9(19)20/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyNAPUBBNRUUBMIW-UHFFFAOYSA-N
XLogP2.22
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid?
The IUPAC name of 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid (CID 151162798) is 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid.
What is the SMILES notation for 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid?
The canonical SMILES for 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid is O=C(O)c1cn(C(=O)O)nc1OCCC1(C(F)(F)F)CC1.
What is the InChIKey of 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid?
The InChIKey is NAPUBBNRUUBMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5/c12-11(13,14)10(1-2-10)3-4-21-7-6(8(17)18)5-16(15-7)9(19)20/h5H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid?
3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid has a molecular weight of 308.21 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1,4-dicarboxylic acid is sourced from PubChem (CID 151162798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).