methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride

C9H13ClF3N3O2 — CID 138046229

IUPACmethyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride
SMILESCOC(=O)C(N)CCc1cn[nH]c1C(F)(F)F.Cl
InChIInChI=1S/C9H12F3N3O2.ClH/c1-17-8(16)6(13)3-2-5-4-14-15-7(5)9(10,11)12;/h4,6H,2-3,13H2,1H3,(H,14,15);1H
InChIKeyIFXSZADEFRTQNN-UHFFFAOYSA-N
MW287.67 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride

methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride (PubChem CID 138046229) has the molecular formula C9H13ClF3N3O2 and a molecular weight of 287.67 g/mol. Its IUPAC name is methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride
PubChem CID138046229
Molecular FormulaC9H13ClF3N3O2
Molecular Weight287.67 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride
SMILESCOC(=O)C(N)CCc1cn[nH]c1C(F)(F)F.Cl
InChIInChI=1S/C9H12F3N3O2.ClH/c1-17-8(16)6(13)3-2-5-4-14-15-7(5)9(10,11)12;/h4,6H,2-3,13H2,1H3,(H,14,15);1H
InChIKeyIFXSZADEFRTQNN-UHFFFAOYSA-N
XLogP1.28
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride?
The IUPAC name of methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride (CID 138046229) is methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride is COC(=O)C(N)CCc1cn[nH]c1C(F)(F)F.Cl.
What is the InChIKey of methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride?
The InChIKey is IFXSZADEFRTQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2.ClH/c1-17-8(16)6(13)3-2-5-4-14-15-7(5)9(10,11)12;/h4,6H,2-3,13H2,1H3,(H,14,15);1H.
What are the key properties of methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride?
methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride has a molecular weight of 287.67 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate;hydrochloride is sourced from PubChem (CID 138046229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).