2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone

C10H13F3N2O2 — CID 104649580

IUPAC2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone
SMILESCOCCCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-17-5-3-2-4-15-7-8(6-14-15)9(16)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyYSZDGWGWMNQQBK-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.05
Rot. Bonds6

About 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone (PubChem CID 104649580) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone
PubChem CID104649580
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone
SMILESCOCCCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-17-5-3-2-4-15-7-8(6-14-15)9(16)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyYSZDGWGWMNQQBK-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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Related Compounds

2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
1-[1-(2-azidoethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 171363036
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622294
ethane;1-(3-methoxypropyl)pyrazol-4-amine
CID 178006933
2-[4-(2,2,2-trifluoroacetyl)pyrazol-1-yl]acetonitrile
CID 122240567
1-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63755688
1-(4-methoxybutyl)pyrazole-4-sulfonyl chloride
CID 104648863
2-amino-3,3,3-trifluoro-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
CID 116592872
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
[1-[3-(2-methoxyethoxy)propyl]pyrazol-4-yl]methanol
CID 103412880
1-[1-(4-methoxybutyl)pyrazol-4-yl]-N-methylethanamine
CID 104649601
1-[4-[1-(3-methoxypropyl)pyrazol-4-yl]-3-methylphenyl]ethanone
CID 172877582

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone (CID 104649580) is 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone is COCCCCn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone?
The InChIKey is YSZDGWGWMNQQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-17-5-3-2-4-15-7-8(6-14-15)9(16)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone 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 2,2,2-trifluoro-1-[1-(4-methoxybutyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 104649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).