5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid

C14H13F3N2O4 — CID 75358007

IUPAC5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(C(=O)O)C1
InChIInChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21)
InChIKeyCDDDZOHIFVWTMS-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.29
Rot. Bonds4

About 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid

5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 75358007) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID75358007
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Name5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(C(=O)O)C1
InChIInChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21)
InChIKeyCDDDZOHIFVWTMS-UHFFFAOYSA-N
XLogP2.29
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid (CID 75358007) is 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C(C(=O)O)C1.
What is the InChIKey of 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is CDDDZOHIFVWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-23-13(22)10-7-11(12(20)21)19(18-10)9-5-3-4-8(6-9)14(15,16)17/h3-6,11H,2,7H2,1H3,(H,20,21).
What are the key properties of 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid?
5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 330.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 75358007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).