methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate

C17H13F3N4O4 — CID 15944250

IUPACmethyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3cccc(OC(F)(F)F)c3)ncn2)c1C
InChIInChI=1S/C17H13F3N4O4/c1-10-13(16(25)26-2)8-23-24(10)14-7-15(22-9-21-14)27-11-4-3-5-12(6-11)28-17(18,19)20/h3-9H,1-2H3
InChIKeyUVMMQUAUGSEYKH-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.45
Rot. Bonds5

About methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate

methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 15944250) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID15944250
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Namemethyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cc(Oc3cccc(OC(F)(F)F)c3)ncn2)c1C
InChIInChI=1S/C17H13F3N4O4/c1-10-13(16(25)26-2)8-23-24(10)14-7-15(22-9-21-14)27-11-4-3-5-12(6-11)28-17(18,19)20/h3-9H,1-2H3
InChIKeyUVMMQUAUGSEYKH-UHFFFAOYSA-N
XLogP3.45
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl5-amino-1-(6-phenoxy-4-pyrimidinyl)-1H-pyrazole-4-carboxylate
CID 850340
1-{5-methyl-1-[6-(3-methylphenoxy)-4-pyrimidinyl]-1H-pyrazol-4-yl}ethanone
CID 850505
2-(3,5-Dimethyl-pyrazol-1-yl)-4-(4-methoxycarbonyl-phenoxy)-pyrimidine-5-carboxylic acid ethyl ester
CID 1993067
1-{5-methyl-1-[6-(2-methylphenoxy)-4-pyrimidinyl]-1H-pyrazol-4-yl}ethanone
CID 850503
ethyl5-amino-1-(6-phenoxy-4-pyrimidinyl)-1H-pyrazole-4-carboxylate
CID 850342
1-{1-[6-(4-fluorophenoxy)-4-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}ethanone
CID 1818832
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(2-fluorophenoxy)pyrimidine-5-carboxylate
CID 1949861
Ethyl 1-[6-(4-acetamidophenoxy)-2-methylsulfanylpyrimidin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 985587
Ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 985675
Methyl 5-amino-1-[6-(4-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 1818828
methyl 5-amino-1-[6-(2-fluorophenoxy)-4-pyrimidinyl]-1H-pyrazole-4-carboxylate
CID 7314804
Ethyl 5-amino-1-[6-(2-fluorophenoxy)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 7314805

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate (CID 15944250) is methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(Oc3cccc(OC(F)(F)F)c3)ncn2)c1C.
What is the InChIKey of methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is UVMMQUAUGSEYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-10-13(16(25)26-2)8-23-24(10)14-7-15(22-9-21-14)27-11-4-3-5-12(6-11)28-17(18,19)20/h3-9H,1-2H3.
What are the key properties of methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate?
methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-1-[6-[3-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 15944250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).