1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

C20H21F3N4O4 — CID 175889166

IUPAC1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.CCn1cc(C(=O)O)cn1
InChIInChI=1S/C14H13F3N2O2.C6H8N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;1-2-8-4-5(3-7-8)6(9)10/h3-7,9H,2,8H2,1H3;3-4H,2H2,1H3,(H,9,10)
InChIKeyGDJMGCKYOLXUKV-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.73
Rot. Bonds6

About 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 175889166) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID175889166
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.CCn1cc(C(=O)O)cn1
InChIInChI=1S/C14H13F3N2O2.C6H8N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;1-2-8-4-5(3-7-8)6(9)10/h3-7,9H,2,8H2,1H3;3-4H,2H2,1H3,(H,9,10)
InChIKeyGDJMGCKYOLXUKV-UHFFFAOYSA-N
XLogP3.73
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
(2,5-dioxopyrrolidin-1-yl) 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 170758594
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 1-[[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 66939281
1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
CID 54231623

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (CID 175889166) is 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.CCn1cc(C(=O)O)cn1.
What is the InChIKey of 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is GDJMGCKYOLXUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2.C6H8N2O2/c1-2-21-13(20)11-7-18-19(9-11)8-10-3-5-12(6-4-10)14(15,16)17;1-2-8-4-5(3-7-8)6(9)10/h3-7,9H,2,8H2,1H3;3-4H,2H2,1H3,(H,9,10).
What are the key properties of 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 175889166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).