methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H16F3N3O3 — CID 60959622

IUPACmethyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H16F3N3O3/c1-7-10(8(2)17-16-7)11(20)18(6-12(13,14)15)5-4-9(19)21-3/h4-6H2,1-3H3,(H,16,17)
InChIKeyRUWGJPPMMKLZCO-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60959622) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60959622
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Namemethyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H16F3N3O3/c1-7-10(8(2)17-16-7)11(20)18(6-12(13,14)15)5-4-9(19)21-3/h4-6H2,1-3H3,(H,16,17)
InChIKeyRUWGJPPMMKLZCO-UHFFFAOYSA-N
XLogP1.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 60959622) is methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1c(C)n[nH]c1C.
What is the InChIKey of methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is RUWGJPPMMKLZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7-10(8(2)17-16-7)11(20)18(6-12(13,14)15)5-4-9(19)21-3/h4-6H2,1-3H3,(H,16,17).
What are the key properties of methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 307.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).