1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

C10H13F3N2O2 — CID 103213962

IUPAC1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCn1cc(CC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-2-15-5-8(4-14-15)3-9(16)6-17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3
InChIKeyKIXCECRBROLXSK-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.59
Rot. Bonds6

About 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one

1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (PubChem CID 103213962) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
PubChem CID103213962
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
SMILESCCn1cc(CC(=O)COCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-2-15-5-8(4-14-15)3-9(16)6-17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3
InChIKeyKIXCECRBROLXSK-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-(ethylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116562677
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
1-(1-ethylpyrazol-4-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82721399
1-(1-ethylpyrazol-4-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591662
1-[(3S)-3-(1-ethylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129332955
1-(4-iodophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214128
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-(1-ethylpyrazol-4-yl)-4-phenoxybutan-2-one
CID 62125896
1-(cyclopropylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116555221
1-(butan-2-ylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116556301

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one (CID 103213962) is 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is CCn1cc(CC(=O)COCC(F)(F)F)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
The InChIKey is KIXCECRBROLXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-15-5-8(4-14-15)3-9(16)6-17-7-10(11,12)13/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one?
1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one has a molecular weight of 250.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one is sourced from PubChem (CID 103213962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).