tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate

C17H16F3N3O2 — CID 166100292

IUPACtert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ccc(C(F)(F)F)cc2C#N)cn1
InChIInChI=1S/C17H16F3N3O2/c1-16(2,3)25-15(24)23-10-11(9-22-23)6-12-4-5-14(17(18,19)20)7-13(12)8-21/h4-5,7,9-10H,6H2,1-3H3
InChIKeyFAMPRGGLWJXWLA-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate

tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate (PubChem CID 166100292) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate
PubChem CID166100292
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Nametert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(Cc2ccc(C(F)(F)F)cc2C#N)cn1
InChIInChI=1S/C17H16F3N3O2/c1-16(2,3)25-15(24)23-10-11(9-22-23)6-12-4-5-14(17(18,19)20)7-13(12)8-21/h4-5,7,9-10H,6H2,1-3H3
InChIKeyFAMPRGGLWJXWLA-UHFFFAOYSA-N
XLogP4.15
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate (CID 166100292) is tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(Cc2ccc(C(F)(F)F)cc2C#N)cn1.
What is the InChIKey of tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate?
The InChIKey is FAMPRGGLWJXWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-16(2,3)25-15(24)23-10-11(9-22-23)6-12-4-5-14(17(18,19)20)7-13(12)8-21/h4-5,7,9-10H,6H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate?
tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyano-4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 166100292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).