1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C10H13F3N2O2 — CID 103146953

IUPAC1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCn1nccc1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-2-15-8(3-5-14-15)9(16)4-6-17-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3
InChIKeyPWSMDJACHKIFPQ-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.05
Rot. Bonds6

About 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146953) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146953
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCn1nccc1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-2-15-8(3-5-14-15)9(16)4-6-17-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3
InChIKeyPWSMDJACHKIFPQ-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.05
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-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146953) is 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CCn1nccc1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is PWSMDJACHKIFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-15-8(3-5-14-15)9(16)4-6-17-7-10(11,12)13/h3,5H,2,4,6-7H2,1H3.
What are the key properties of 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 250.22 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).