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

C16H19F3N4O2 — CID 177236156

IUPACtert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)C(C#N)c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C14H13F3N4O2.C2H6/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;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyYJYIIABTCZYMKG-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.72
Rot. Bonds2

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

tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane (PubChem CID 177236156) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane
PubChem CID177236156
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)C(C#N)c1ccn2nc(C(F)(F)F)cc2n1
InChIInChI=1S/C14H13F3N4O2.C2H6/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;1-2/h4-6,8H,1-3H3;1-2H3
InChIKeyYJYIIABTCZYMKG-UHFFFAOYSA-N
XLogP3.72
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane with MolForge

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Related Compounds

Tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate
CID 177236157
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
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 84810029
ethyl 2-[2-[(Z)-but-2-enyl]pyrazol-3-yl]-2-[8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]acetate
CID 143228576
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
Ethyl 2-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)propanoate
CID 91515335
Ethyl 2-cyano-2-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)acetate
CID 12329547
2-(6-Methylpyrazolo[1,5-a]pyrimidin-2-yl)acetic acid
CID 83877634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane (CID 177236156) is tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane is CC.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;ethane?
The InChIKey is YJYIIABTCZYMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2.C2H6/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;1-2/h4-6,8H,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane?
tert-butyl 2-cyano-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]acetate;ethane has a molecular weight of 356.35 g/mol, XLogP of 3.72, 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;ethane is sourced from PubChem (CID 177236156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).