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

C14H23F3N2O2 — CID 103147435

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCC(CC)n1ccc(CC(O)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H23F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12-13,20H,3-4,6,8-10H2,1-2H3
InChIKeyNUDGLYNTSSYMFL-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.12
Rot. Bonds9

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

1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147435) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147435
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCCC(CC)n1ccc(CC(O)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H23F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12-13,20H,3-4,6,8-10H2,1-2H3
InChIKeyNUDGLYNTSSYMFL-UHFFFAOYSA-N
XLogP3.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.12
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-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147435) is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is CCC(CC)n1ccc(CC(O)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is NUDGLYNTSSYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-3-12(4-2)19-7-5-11(18-19)9-13(20)6-8-21-10-14(15,16)17/h5,7,12-13,20H,3-4,6,8-10H2,1-2H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 308.34 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).