1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C14H19F3N2O2 — CID 103146978

IUPAC1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H19F3N2O2/c15-14(16,17)10-21-8-6-13(20)9-11-5-7-19(18-11)12-3-1-2-4-12/h5,7,12H,1-4,6,8-10H2
InChIKeyHQVGKKJKQZIONZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.08
Rot. Bonds7

About 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146978) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146978
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C14H19F3N2O2/c15-14(16,17)10-21-8-6-13(20)9-11-5-7-19(18-11)12-3-1-2-4-12/h5,7,12H,1-4,6,8-10H2
InChIKeyHQVGKKJKQZIONZ-UHFFFAOYSA-N
XLogP3.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
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-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146978) is 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is HQVGKKJKQZIONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c15-14(16,17)10-21-8-6-13(20)9-11-5-7-19(18-11)12-3-1-2-4-12/h5,7,12H,1-4,6,8-10H2.
What are the key properties of 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 304.31 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).