1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate

C13H13BrF3N5O2 — CID 23545969

IUPAC1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCC(OC(=O)CN(C)c1nccc(-n2cc(Br)cn2)n1)C(F)(F)F
InChIInChI=1S/C13H13BrF3N5O2/c1-8(13(15,16)17)24-11(23)7-21(2)12-18-4-3-10(20-12)22-6-9(14)5-19-22/h3-6,8H,7H2,1-2H3
InChIKeyOORSIFONDWOBGY-UHFFFAOYSA-N
MW408.18 g/mol
LogP2.36
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate

1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (PubChem CID 23545969) has the molecular formula C13H13BrF3N5O2 and a molecular weight of 408.18 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
PubChem CID23545969
Molecular FormulaC13H13BrF3N5O2
Molecular Weight408.18 g/mol
Exact Mass407.02
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCC(OC(=O)CN(C)c1nccc(-n2cc(Br)cn2)n1)C(F)(F)F
InChIInChI=1S/C13H13BrF3N5O2/c1-8(13(15,16)17)24-11(23)7-21(2)12-18-4-3-10(20-12)22-6-9(14)5-19-22/h3-6,8H,7H2,1-2H3
InChIKeyOORSIFONDWOBGY-UHFFFAOYSA-N
XLogP2.36
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate with MolForge

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Related Compounds

1,1,1-Trifluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9967383
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
2,2,2-Trifluoroethyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545971
2,2,2-Trifluoroethyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545972
3,3,4,4,4-Pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545974
2,2,3,3,3-Pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545976
3,3,4,4,5,5,5-Heptafluoropentan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545977
2,2,3,3,4,4,4-Heptafluorobutyl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545980
2,2,3,3,4,4,4-Heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545982
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545983
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545984
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545985

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (CID 23545969) is 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is CC(OC(=O)CN(C)c1nccc(-n2cc(Br)cn2)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The InChIKey is OORSIFONDWOBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N5O2/c1-8(13(15,16)17)24-11(23)7-21(2)12-18-4-3-10(20-12)22-6-9(14)5-19-22/h3-6,8H,7H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate has a molecular weight of 408.18 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is sourced from PubChem (CID 23545969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).