tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate

C17H25F3N4O3 — CID 86625259

IUPACtert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccn(C(=O)OC(C)(C)C)n2)C[C@H](C)N1C(=O)C(F)(F)F
InChIInChI=1S/C17H25F3N4O3/c1-11-8-22(9-12(2)24(11)14(25)17(18,19)20)10-13-6-7-23(21-13)15(26)27-16(3,4)5/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
InChIKeyUPXYEQZEJBNGPH-TXEJJXNPSA-N
MW390.41 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate

tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate (PubChem CID 86625259) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate
PubChem CID86625259
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Nametert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccn(C(=O)OC(C)(C)C)n2)C[C@H](C)N1C(=O)C(F)(F)F
InChIInChI=1S/C17H25F3N4O3/c1-11-8-22(9-12(2)24(11)14(25)17(18,19)20)10-13-6-7-23(21-13)15(26)27-16(3,4)5/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
InChIKeyUPXYEQZEJBNGPH-TXEJJXNPSA-N
XLogP2.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate (CID 86625259) is tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate is C[C@@H]1CN(Cc2ccn(C(=O)OC(C)(C)C)n2)C[C@H](C)N1C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate?
The InChIKey is UPXYEQZEJBNGPH-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-11-8-22(9-12(2)24(11)14(25)17(18,19)20)10-13-6-7-23(21-13)15(26)27-16(3,4)5/h6-7,11-12H,8-10H2,1-5H3/t11-,12+.
What are the key properties of tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate?
tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 86625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).