[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone

C13H18F3N3O2 — CID 3692405

IUPAC[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)19-10(13(14,15)16)9(8-17-19)11(20)18-4-6-21-7-5-18/h8H,4-7H2,1-3H3
InChIKeyGVSXERUAXPOYBI-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.13
Rot. Bonds1

About [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone

[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 3692405) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone
PubChem CID3692405
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCOCC2)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)19-10(13(14,15)16)9(8-17-19)11(20)18-4-6-21-7-5-18/h8H,4-7H2,1-3H3
InChIKeyGVSXERUAXPOYBI-UHFFFAOYSA-N
XLogP2.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone (CID 3692405) is [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone is CC(C)(C)n1ncc(C(=O)N2CCOCC2)c1C(F)(F)F.
What is the InChIKey of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is GVSXERUAXPOYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)19-10(13(14,15)16)9(8-17-19)11(20)18-4-6-21-7-5-18/h8H,4-7H2,1-3H3.
What are the key properties of [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone?
[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 305.30 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3692405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).