1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

C13H21F3N2O2 — CID 103147415

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)CCOCC(F)(F)F)n1
InChIInChI=1S/C13H21F3N2O2/c1-3-10(2)18-6-4-11(17-18)8-12(19)5-7-20-9-13(14,15)16/h4,6,10,12,19H,3,5,7-9H2,1-2H3
InChIKeyOJAWKVIKBROJLP-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.73
Rot. Bonds8

About 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147415) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147415
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCC(C)n1ccc(CC(O)CCOCC(F)(F)F)n1
InChIInChI=1S/C13H21F3N2O2/c1-3-10(2)18-6-4-11(17-18)8-12(19)5-7-20-9-13(14,15)16/h4,6,10,12,19H,3,5,7-9H2,1-2H3
InChIKeyOJAWKVIKBROJLP-UHFFFAOYSA-N
XLogP2.73
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147415) is 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is CCC(C)n1ccc(CC(O)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is OJAWKVIKBROJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-3-10(2)18-6-4-11(17-18)8-12(19)5-7-20-9-13(14,15)16/h4,6,10,12,19H,3,5,7-9H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 294.32 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).