2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

C12H18F3N3O2 — CID 83089124

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCn1cc(C(NCC(F)(F)F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)9-7(5-18(4)17-9)8(10(19)20)16-6-12(13,14)15/h5,8,16H,6H2,1-4H3,(H,19,20)
InChIKeyBJIIMNZZFRLKQZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.00
Rot. Bonds4

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 83089124) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID83089124
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCn1cc(C(NCC(F)(F)F)C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)9-7(5-18(4)17-9)8(10(19)20)16-6-12(13,14)15/h5,8,16H,6H2,1-4H3,(H,19,20)
InChIKeyBJIIMNZZFRLKQZ-UHFFFAOYSA-N
XLogP2.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 83089124) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is Cn1cc(C(NCC(F)(F)F)C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is BJIIMNZZFRLKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)9-7(5-18(4)17-9)8(10(19)20)16-6-12(13,14)15/h5,8,16H,6H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 293.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 83089124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).