4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one

C10H13F3N2O — CID 79953421

IUPAC4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
SMILESCCCn1cc(C(=O)CCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O/c1-2-5-15-7-8(6-14-15)9(16)3-4-10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyRZAQXQMYSAZNIY-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.82
Rot. Bonds5

About 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one

4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one (PubChem CID 79953421) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
PubChem CID79953421
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
SMILESCCCn1cc(C(=O)CCC(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O/c1-2-5-15-7-8(6-14-15)9(16)3-4-10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyRZAQXQMYSAZNIY-UHFFFAOYSA-N
XLogP2.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
CID 103572842
4-(methylamino)-1-(1-propylpyrazol-4-yl)butan-1-one
CID 116555498
2-amino-3,3,3-trifluoro-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
CID 116592872
2-propan-2-yloxy-1-(1-propylpyrazol-4-yl)ethanone
CID 105082191
4-(2-aminoethyl)-5-methyl-1-(1-propylpyrazol-4-yl)hexan-1-one
CID 116577813
1-(1-propylpyrazol-4-yl)-3-pyridin-3-ylpropan-1-one
CID 105082099
2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 103446366
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
2-(2,3-difluorophenyl)-1-(1-propylpyrazol-4-yl)ethanone
CID 114963907

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one (CID 79953421) is 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one is CCCn1cc(C(=O)CCC(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one?
The InChIKey is RZAQXQMYSAZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-2-5-15-7-8(6-14-15)9(16)3-4-10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one has a molecular weight of 234.22 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 79953421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).