tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate

C16H20FN3O3 — CID 42873965

IUPACtert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
SMILESCOc1ccc(-c2nn(C(=O)OC(C)(C)C)c(C)c2N)c(F)c1
InChIInChI=1S/C16H20FN3O3/c1-9-13(18)14(11-7-6-10(22-5)8-12(11)17)19-20(9)15(21)23-16(2,3)4/h6-8H,18H2,1-5H3
InChIKeyPIAZOZZFYNYOOL-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate

tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate (PubChem CID 42873965) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
PubChem CID42873965
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Nametert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
SMILESCOc1ccc(-c2nn(C(=O)OC(C)(C)C)c(C)c2N)c(F)c1
InChIInChI=1S/C16H20FN3O3/c1-9-13(18)14(11-7-6-10(22-5)8-12(11)17)19-20(9)15(21)23-16(2,3)4/h6-8H,18H2,1-5H3
InChIKeyPIAZOZZFYNYOOL-UHFFFAOYSA-N
XLogP3.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate
CID 42873969
tert-butyl 4-amino-3-(3-methoxyphenyl)-5-(2-methylpropyl)pyrazole-1-carboxylate
CID 42873977
2-(2-fluoro-4-methoxyphenyl)-4-methylpyridin-3-amine
CID 114051155
tert-butyl 2-amino-4-(4-amino-2-fluorophenyl)imidazole-1-carboxylate
CID 166904682
tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
CID 102150003
2-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 102885707
tert-butyl 4-amino-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]pyrazole-1-carboxylate
CID 42873954
2-amino-6-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82555693
ethyl 5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 42878869
4-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-3-amine
CID 171382899
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate (CID 42873965) is tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate is COc1ccc(-c2nn(C(=O)OC(C)(C)C)c(C)c2N)c(F)c1.
What is the InChIKey of tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate?
The InChIKey is PIAZOZZFYNYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-9-13(18)14(11-7-6-10(22-5)8-12(11)17)19-20(9)15(21)23-16(2,3)4/h6-8H,18H2,1-5H3.
What are the key properties of tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate?
tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 42873965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).