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

C20H27F2N3O4 — CID 142395035

IUPACethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CC)c2C(F)F)c1C
InChIInChI=1S/C20H27F2N3O4/c1-7-13(26)12-9-23-10-14(15(12)17(21)22)29-18-11(3)16(19(27)28-8-2)24-25(18)20(4,5)6/h9-10,13,17,26H,7-8H2,1-6H3
InChIKeyMYKIRYLCMKAZOU-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.69
Rot. Bonds7

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

ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142395035) has the molecular formula C20H27F2N3O4 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142395035
Molecular FormulaC20H27F2N3O4
Molecular Weight411.45 g/mol
Exact Mass411.20
IUPAC Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CC)c2C(F)F)c1C
InChIInChI=1S/C20H27F2N3O4/c1-7-13(26)12-9-23-10-14(15(12)17(21)22)29-18-11(3)16(19(27)28-8-2)24-25(18)20(4,5)6/h9-10,13,17,26H,7-8H2,1-6H3
InChIKeyMYKIRYLCMKAZOU-UHFFFAOYSA-N
XLogP4.69
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
CID 142394975
1-tert-butyl-5-[[4-(difluoromethyl)-5-ethoxy-3-pyridinyl]oxy]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methylpyrazole-3-carboxamide
CID 151836994
ethyl 1-tert-butyl-5-[3-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-4-methylpyrazole-3-carboxylate
CID 142394869
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-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-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
ethyl 4-(difluoromethyl)-3-iodo-5-methoxypyridine-2-carboxylate
CID 133102055
1-tert-butyl-5-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
ethyl 3-amino-5-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 134673817
ethyl 5-(difluoromethyl)-3-fluoro-4-methylpyridine-2-carboxylate
CID 133105445
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142395035) is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)CC)c2C(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is MYKIRYLCMKAZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O4/c1-7-13(26)12-9-23-10-14(15(12)17(21)22)29-18-11(3)16(19(27)28-8-2)24-25(18)20(4,5)6/h9-10,13,17,26H,7-8H2,1-6H3.
What are the key properties of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 4.69, 7 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-[[4-(difluoromethyl)-5-(1-hydroxypropyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142395035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).