3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol

C12H20F3N3O — CID 103887684

IUPAC3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCn1cc(CNCC(O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)10-8(7-18(4)17-10)5-16-6-9(19)12(13,14)15/h7,9,16,19H,5-6H2,1-4H3
InChIKeyGOQVQFPCQAFHMH-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.73
Rot. Bonds4

About 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103887684) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID103887684
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCn1cc(CNCC(O)C(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H20F3N3O/c1-11(2,3)10-8(7-18(4)17-10)5-16-6-9(19)12(13,14)15/h7,9,16,19H,5-6H2,1-4H3
InChIKeyGOQVQFPCQAFHMH-UHFFFAOYSA-N
XLogP1.73
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 103887684) is 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol is Cn1cc(CNCC(O)C(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GOQVQFPCQAFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(2,3)10-8(7-18(4)17-10)5-16-6-9(19)12(13,14)15/h7,9,16,19H,5-6H2,1-4H3.
What are the key properties of 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 279.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103887684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).