tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate

C14H15F3N4O2 — CID 157217998

IUPACtert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)23-11(22)4-9-7-21(10-5-18-8-19-6-10)20-12(9)14(15,16)17/h5-8H,4H2,1-3H3
InChIKeyASQKLGIGOCKCHL-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate

tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate (PubChem CID 157217998) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate
PubChem CID157217998
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Nametert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cn(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-13(2,3)23-11(22)4-9-7-21(10-5-18-8-19-6-10)20-12(9)14(15,16)17/h5-8H,4H2,1-3H3
InChIKeyASQKLGIGOCKCHL-UHFFFAOYSA-N
XLogP2.57
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(Trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid
CID 134203402
1-[3-(Trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
CID 145446209
2-[3-Methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]acetic acid
CID 157531204
2-[3,5-Dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-yl]acetic acid
CID 64585482
2-[1-(5-Fluoropyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 104606534
1-[3-(Difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
CID 145446273
1-[3-Methyl-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]propan-2-one
CID 162607232
Ethyl[3,5-dimethyl-1-(2-pyrimidinyl)-1H-pyrazol-4-yl]acetate
CID 61381012
Methyl 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)acetate
CID 61381024
2-[3,5-Dimethyl-1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]acetic acid
CID 62700505
2-[4,6-Dimethyl-2-(1-methylpyrazol-3-yl)pyrimidin-5-yl]acetic acid
CID 65197923
2-[4,6-Dimethyl-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]acetic acid
CID 65197924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate (CID 157217998) is tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate is CC(C)(C)OC(=O)Cc1cn(-c2cncnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate?
The InChIKey is ASQKLGIGOCKCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-13(2,3)23-11(22)4-9-7-21(10-5-18-8-19-6-10)20-12(9)14(15,16)17/h5-8H,4H2,1-3H3.
What are the key properties of tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate?
tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate has a molecular weight of 328.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 157217998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).