(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid

C13H15F3N2O4 — CID 59495845

IUPAC(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
SMILESCCOC(=O)c1cnn(/C=C/C(C)(C)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-4-22-10(19)8-7-17-18(9(8)13(14,15)16)6-5-12(2,3)11(20)21/h5-7H,4H2,1-3H3,(H,20,21)/b6-5+
InChIKeySCRNSJGNGDQCRZ-AATRIKPKSA-N
MW320.27 g/mol
LogP2.66
Rot. Bonds5

About (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid

(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid (PubChem CID 59495845) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
PubChem CID59495845
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
SMILESCCOC(=O)c1cnn(/C=C/C(C)(C)C(=O)O)c1C(F)(F)F
InChIInChI=1S/C13H15F3N2O4/c1-4-22-10(19)8-7-17-18(9(8)13(14,15)16)6-5-12(2,3)11(20)21/h5-7H,4H2,1-3H3,(H,20,21)/b6-5+
InChIKeySCRNSJGNGDQCRZ-AATRIKPKSA-N
XLogP2.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
CID 157283477
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 169239044
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid?
The IUPAC name of (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid (CID 59495845) is (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid.
What is the SMILES notation for (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid?
The canonical SMILES for (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid is CCOC(=O)c1cnn(/C=C/C(C)(C)C(=O)O)c1C(F)(F)F.
What is the InChIKey of (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid?
The InChIKey is SCRNSJGNGDQCRZ-AATRIKPKSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-4-22-10(19)8-7-17-18(9(8)13(14,15)16)6-5-12(2,3)11(20)21/h5-7H,4H2,1-3H3,(H,20,21)/b6-5+.
What are the key properties of (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid?
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid has a molecular weight of 320.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid is sourced from PubChem (CID 59495845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).