2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone

C13H19F3N2O3 — CID 103412797

IUPAC2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCOCCOCCCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C13H19F3N2O3/c1-9-11(12(19)13(14,15)16)10(2)18(17-9)5-4-6-21-8-7-20-3/h4-8H2,1-3H3
InChIKeyLNDRFUMYCOFOGD-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.30
Rot. Bonds8

About 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 103412797) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID103412797
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCOCCOCCCn1nc(C)c(C(=O)C(F)(F)F)c1C
InChIInChI=1S/C13H19F3N2O3/c1-9-11(12(19)13(14,15)16)10(2)18(17-9)5-4-6-21-8-7-20-3/h4-8H2,1-3H3
InChIKeyLNDRFUMYCOFOGD-UHFFFAOYSA-N
XLogP2.30
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-(2-propan-2-yloxyethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754414
1-[1-(3,3-dimethylbutyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242332
1-[1-(cyclopentylmethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754233
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785606
1-(1-hexyl-3,5-dimethylpyrazol-4-yl)ethanone
CID 62726492
1-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]ethanone
CID 112591651
N-ethyl-2-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 103413495
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754607
2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
CID 62730587
4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104568877
5-[3-(2-methoxyethoxy)propoxy]-1,3-dimethylpyrazole-4-carboxylic acid
CID 103407005

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone (CID 103412797) is 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone is COCCOCCCn1nc(C)c(C(=O)C(F)(F)F)c1C.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is LNDRFUMYCOFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-9-11(12(19)13(14,15)16)10(2)18(17-9)5-4-6-21-8-7-20-3/h4-8H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 308.30 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[3-(2-methoxyethoxy)propyl]-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 103412797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).