1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione

C9H9F3N2O2 — CID 17024719

IUPAC1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCc1c(C(=O)CC(=O)C(F)(F)F)cnn1C
InChIInChI=1S/C9H9F3N2O2/c1-5-6(4-13-14(5)2)7(15)3-8(16)9(10,11)12/h4H,3H2,1-2H3
InChIKeyMMOYOWMITIFWRI-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.43
Rot. Bonds3

About 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione

1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 17024719) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID17024719
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCc1c(C(=O)CC(=O)C(F)(F)F)cnn1C
InChIInChI=1S/C9H9F3N2O2/c1-5-6(4-13-14(5)2)7(15)3-8(16)9(10,11)12/h4H,3H2,1-2H3
InChIKeyMMOYOWMITIFWRI-UHFFFAOYSA-N
XLogP1.43
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(1,5-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 79583747
4-amino-1-(1,5-dimethylpyrazol-4-yl)butan-1-one
CID 82408297
1,5-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazole-4-carboxamide
CID 103730649
1-(1-ethyl-3-methylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 19585914
2-[(1,5-dimethylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78925294
2-(1,5-dimethylpyrazol-4-yl)-2,2-difluoroacetic acid
CID 84719460
(2,3-difluorophenyl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 105101862
2-(4-chloro-2-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethanone
CID 105135709
N-(3-amino-3-sulfanylidenepropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62665555
1-(1,5-dimethylpyrazol-4-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063336
1-(1,5-dimethylpyrazol-4-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 105116318
2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-ethylbutanoic acid
CID 79806439

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (CID 17024719) is 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is Cc1c(C(=O)CC(=O)C(F)(F)F)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is MMOYOWMITIFWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-6(4-13-14(5)2)7(15)3-8(16)9(10,11)12/h4H,3H2,1-2H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 234.18 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 17024719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).