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

C10H13F3N4O3 — CID 63102142

IUPACmethyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1[nH]ncc1N
InChIInChI=1S/C10H13F3N4O3/c1-20-7(18)2-3-17(5-10(11,12)13)9(19)8-6(14)4-15-16-8/h4H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyHMVBAOADHVALRZ-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.56
Rot. Bonds5

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

methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 63102142) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID63102142
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Namemethyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1[nH]ncc1N
InChIInChI=1S/C10H13F3N4O3/c1-20-7(18)2-3-17(5-10(11,12)13)9(19)8-6(14)4-15-16-8/h4H,2-3,5,14H2,1H3,(H,15,16)
InChIKeyHMVBAOADHVALRZ-UHFFFAOYSA-N
XLogP0.56
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 63102142) is methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1[nH]ncc1N.
What is the InChIKey of methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is HMVBAOADHVALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-20-7(18)2-3-17(5-10(11,12)13)9(19)8-6(14)4-15-16-8/h4H,2-3,5,14H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 294.23 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1H-pyrazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 63102142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).