1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone

C11H15F3N2O2 — CID 102336724

IUPAC1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCOc1c(C(=O)C(F)(F)F)c(C)nn1C(C)(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6-7(8(17)11(12,13)14)9(18-5)16(15-6)10(2,3)4/h1-5H3
InChIKeyZNIFXCOQTMQKQJ-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.70
Rot. Bonds2

About 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 102336724) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID102336724
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCOc1c(C(=O)C(F)(F)F)c(C)nn1C(C)(C)C
InChIInChI=1S/C11H15F3N2O2/c1-6-7(8(17)11(12,13)14)9(18-5)16(15-6)10(2,3)4/h1-5H3
InChIKeyZNIFXCOQTMQKQJ-UHFFFAOYSA-N
XLogP2.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 102336724) is 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone is COc1c(C(=O)C(F)(F)F)c(C)nn1C(C)(C)C.
What is the InChIKey of 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZNIFXCOQTMQKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-6-7(8(17)11(12,13)14)9(18-5)16(15-6)10(2,3)4/h1-5H3.
What are the key properties of 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 264.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-5-methoxy-3-methylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 102336724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).