1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C9H11F3N2O2 — CID 103146766

IUPAC1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCn1nccc1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-7(2-4-13-14)8(15)3-5-16-6-9(10,11)12/h2,4H,3,5-6H2,1H3
InChIKeyRDXOLCNXUZDVEA-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.57
Rot. Bonds5

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

1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146766) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146766
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCn1nccc1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-7(2-4-13-14)8(15)3-5-16-6-9(10,11)12/h2,4H,3,5-6H2,1H3
InChIKeyRDXOLCNXUZDVEA-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.57
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

4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
1-(2-methylpyrazol-3-yl)-2-propoxyethanone
CID 63961167
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 115002899
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
3-(diethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 79078086
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
1-(1,6-dimethylindol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206853
1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 105084216
3-methyl-6-[3-(2,2,2-trifluoroethoxy)propanoyl]-1,3-benzoxazol-2-one
CID 103206653

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146766) is 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cn1nccc1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is RDXOLCNXUZDVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-14-7(2-4-13-14)8(15)3-5-16-6-9(10,11)12/h2,4H,3,5-6H2,1H3.
What are the key properties of 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 236.19 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).