(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

C12H16F3N5O — CID 83092044

IUPAC(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCn1cc(C(N)c2noc(C(F)(F)F)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H16F3N5O/c1-11(2,3)8-6(5-20(4)18-8)7(16)9-17-10(21-19-9)12(13,14)15/h5,7H,16H2,1-4H3
InChIKeyYVYSEWSSNHQRJK-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.17
Rot. Bonds2

About (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine

(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 83092044) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID83092044
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
SMILESCn1cc(C(N)c2noc(C(F)(F)F)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H16F3N5O/c1-11(2,3)8-6(5-20(4)18-8)7(16)9-17-10(21-19-9)12(13,14)15/h5,7H,16H2,1-4H3
InChIKeyYVYSEWSSNHQRJK-UHFFFAOYSA-N
XLogP2.17
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine (CID 83092044) is (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is Cn1cc(C(N)c2noc(C(F)(F)F)n2)c(C(C)(C)C)n1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is YVYSEWSSNHQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-11(2,3)8-6(5-20(4)18-8)7(16)9-17-10(21-19-9)12(13,14)15/h5,7H,16H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine?
(3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 303.29 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 83092044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).