tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate

C14H13F3N4O2 — CID 177236157

IUPACtert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C14H13F3N4O2/c1-13(2,3)23-12(22)8(7-18)9-4-5-21-11(19-9)6-10(20-21)14(15,16)17/h4-6,8H,1-3H3
InChIKeyNUZCCMGRGDUPNT-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate

tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 177236157) has the molecular formula C14H13F3N4O2 and a molecular weight of 326.28 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
PubChem CID177236157
Molecular FormulaC14H13F3N4O2
Molecular Weight326.28 g/mol
Exact Mass326.10
IUPAC Nametert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C14H13F3N4O2/c1-13(2,3)23-12(22)8(7-18)9-4-5-21-11(19-9)6-10(20-21)14(15,16)17/h4-6,8H,1-3H3
InChIKeyNUZCCMGRGDUPNT-UHFFFAOYSA-N
XLogP2.70
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane
CID 177236156
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]propanoic acid
CID 82272219
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 84728496
2-[7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]propanoic acid
CID 84729514
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84806135
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84810029
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]butanoic acid
CID 84810030
4,4-Difluoro-1-{pyrazolo[1,5-a]pyrimidin-2-yl}cyclohexane-1-carboxylic acid
CID 165705550
2,2-Difluoro-1-{pyrazolo[1,5-a]pyrimidin-2-yl}cyclopropane-1-carboxylic acid
CID 165965276
2,2-Difluoro-2-{pyrazolo[1,5-a]pyrimidin-2-yl}acetic acid
CID 165979712
2-(Pyrazolo[1,5-A]pyrimidin-2-YL)acetic acid
CID 49761509
ethyl 2-[5-[[(2Z,5E)-hepta-2,5-dien-4-ylidene]amino]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 90946778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate (CID 177236157) is tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate is CC(C)(C)OC(=O)C(C#N)c1ccn2nc(C(F)(F)F)cc2n1.
What is the InChIKey of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The InChIKey is NUZCCMGRGDUPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2/c1-13(2,3)23-12(22)8(7-18)9-4-5-21-11(19-9)6-10(20-21)14(15,16)17/h4-6,8H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 326.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 177236157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).