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

C10H12F3N3O3 — CID 54876911

IUPACmethyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C10H12F3N3O3/c1-19-8(17)2-3-16(6-10(11,12)13)9(18)7-4-14-15-5-7/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyFCAYYTAXQNUNBM-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.98
Rot. Bonds5

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

methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54876911) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54876911
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Namemethyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cn[nH]c1
InChIInChI=1S/C10H12F3N3O3/c1-19-8(17)2-3-16(6-10(11,12)13)9(18)7-4-14-15-5-7/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyFCAYYTAXQNUNBM-UHFFFAOYSA-N
XLogP0.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 54876911) is methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1cn[nH]c1.
What is the InChIKey of methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is FCAYYTAXQNUNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-19-8(17)2-3-16(6-10(11,12)13)9(18)7-4-14-15-5-7/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 279.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1H-pyrazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54876911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).