5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C18H20F3N5O4 — CID 158005212

IUPAC5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOCc1ccn[nH]1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC
InChIInChI=1S/C13H12F3N3O3.C5H8N2O/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16;1-8-4-5-2-3-6-7-5/h3-6H,7H2,1-2H3;2-3H,4H2,1H3,(H,6,7)
InChIKeyFEFBYHLYXBJLIO-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.78
Rot. Bonds6

About 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 158005212) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID158005212
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOCc1ccn[nH]1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC
InChIInChI=1S/C13H12F3N3O3.C5H8N2O/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16;1-8-4-5-2-3-6-7-5/h3-6H,7H2,1-2H3;2-3H,4H2,1H3,(H,6,7)
InChIKeyFEFBYHLYXBJLIO-UHFFFAOYSA-N
XLogP2.78
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US9687479, 21 ethyl 3-[(4-fluorophenyl)methyl]amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 133081341
ethyl 5-(trifluoromethyl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 25323810
ethyl 3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-4-carboxylate
CID 1472342
ethyl 4-[[[2-(dimethylamino)-3-pyridinyl]methylamino]methyl]-1H-pyrazole-5-carboxylate
CID 28312063
(2-Oxooxolan-3-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 42937019
2-(1,3,5-Trimethylpyrazol-4-yl)ethyl 6-pyrrolidin-1-ylpyridine-3-carboxylate
CID 86798883
1-pyridin-2-yl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 57963693
1-(3-Fluoro-2-pyridinyl)-3-(methoxymethyl)pyrazole-4-carbaldehyde
CID 58268544
(R)-ethyl 4-((3-methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methyl)-1H-pyrazole-3-carboxylate
CID 58486591
ethyl 1-(pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 58504358
Ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235246
methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
CID 66777926

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 158005212) is 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is COCc1ccn[nH]1.COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC.
What is the InChIKey of 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is FEFBYHLYXBJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3.C5H8N2O/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16;1-8-4-5-2-3-6-7-5/h3-6H,7H2,1-2H3;2-3H,4H2,1H3,(H,6,7).
What are the key properties of 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1H-pyrazole;methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158005212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).