methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate

C11H17F3N4O2 — CID 102808835

IUPACmethyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
SMILESCCC(C)n1nc(NCC(F)(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C11H17F3N4O2/c1-4-6(2)18-8(15)7(10(19)20-3)9(17-18)16-5-11(12,13)14/h6H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyVLYJNEZHNYBABL-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.20
Rot. Bonds5

About methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate

methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate (PubChem CID 102808835) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
PubChem CID102808835
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Namemethyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
SMILESCCC(C)n1nc(NCC(F)(F)F)c(C(=O)OC)c1N
InChIInChI=1S/C11H17F3N4O2/c1-4-6(2)18-8(15)7(10(19)20-3)9(17-18)16-5-11(12,13)14/h6H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyVLYJNEZHNYBABL-UHFFFAOYSA-N
XLogP2.20
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate (CID 102808835) is methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate is CCC(C)n1nc(NCC(F)(F)F)c(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate?
The InChIKey is VLYJNEZHNYBABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-4-6(2)18-8(15)7(10(19)20-3)9(17-18)16-5-11(12,13)14/h6H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate has a molecular weight of 294.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).