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

C18H22F3N3O4 — CID 142394975

IUPACethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CO)c2C(F)(F)F)c1C
InChIInChI=1S/C18H22F3N3O4/c1-6-27-16(26)14-10(2)15(24(23-14)17(3,4)5)28-12-8-22-7-11(9-25)13(12)18(19,20)21/h7-8,25H,6,9H2,1-5H3
InChIKeyVRDAXSCHMHHYBW-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394975) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394975
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Nameethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CO)c2C(F)(F)F)c1C
InChIInChI=1S/C18H22F3N3O4/c1-6-27-16(26)14-10(2)15(24(23-14)17(3,4)5)28-12-8-22-7-11(9-25)13(12)18(19,20)21/h7-8,25H,6,9H2,1-5H3
InChIKeyVRDAXSCHMHHYBW-UHFFFAOYSA-N
XLogP3.82
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate
CID 142394869
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
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-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
1-tert-butyl-5-[[5-(3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
CID 142394873
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-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 152690994
1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 151836994
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150115025
1-tert-butyl-5-[[5-(1,2-dihydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(2Z,3Z,5Z)-5-ethyl-2-propylidenehepta-3,5-dienyl]-4-methylpyrazole-3-carboxamide;(Z)-5-hydroxypent-4-enal
CID 142394984
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[2-(1-hydroxyethyl)-3-(trifluoromethyl)-4-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150167969

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394975) is ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CO)c2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is VRDAXSCHMHHYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-6-27-16(26)14-10(2)15(24(23-14)17(3,4)5)28-12-8-22-7-11(9-25)13(12)18(19,20)21/h7-8,25H,6,9H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).