ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate

C19H23F3N2O4 — CID 142394869

IUPACethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cccc(CO)c2C(F)(F)F)c1C
InChIInChI=1S/C19H23F3N2O4/c1-6-27-17(26)15-11(2)16(24(23-15)18(3,4)5)28-13-9-7-8-12(10-25)14(13)19(20,21)22/h7-9,25H,6,10H2,1-5H3
InChIKeyQVNMZSJKKDEWLP-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.43
Rot. Bonds5

About ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate

ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394869) has the molecular formula C19H23F3N2O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394869
Molecular FormulaC19H23F3N2O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Nameethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cccc(CO)c2C(F)(F)F)c1C
InChIInChI=1S/C19H23F3N2O4/c1-6-27-17(26)15-11(2)16(24(23-15)18(3,4)5)28-13-9-7-8-12(10-25)14(13)19(20,21)22/h7-9,25H,6,10H2,1-5H3
InChIKeyQVNMZSJKKDEWLP-UHFFFAOYSA-N
XLogP4.43
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142394975
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142395035
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 151877468
1-tert-butyl-5-[[2-(difluoromethyl)-3-pyridinyl]oxy]-N-[1-(4-ethylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide;ethene;formaldehyde
CID 142395130
1-tert-butyl-5-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
1-tert-butyl-5-[[5-ethoxy-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]pyrazole-3-carboxamide;cyclopentane;formaldehyde
CID 142394835
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150167969
1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
CID 142394873
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-(trifluoromethyl)phenyl]methanol
CID 70249613
ethyl 3-amino-8-(hydroxymethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 82355967
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate (CID 142394869) is ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cccc(CO)c2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is QVNMZSJKKDEWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4/c1-6-27-17(26)15-11(2)16(24(23-15)18(3,4)5)28-13-9-7-8-12(10-25)14(13)19(20,21)22/h7-9,25H,6,10H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).