methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate

C9H12F3N3O2 — CID 63039948

IUPACmethyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)C(N)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)6(13)2-4-15-5-3-7(14-15)9(10,11)12/h3,5-6H,2,4,13H2,1H3
InChIKeyMXIFNYKSMYCFJP-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate

methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 63039948) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID63039948
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)C(N)CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)6(13)2-4-15-5-3-7(14-15)9(10,11)12/h3,5-6H,2,4,13H2,1H3
InChIKeyMXIFNYKSMYCFJP-UHFFFAOYSA-N
XLogP0.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]butanamide
CID 63039376
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-amine
CID 106800335
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
2-ethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]butanamide
CID 90588535
2,2-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]propanamide
CID 90588530
4-[3-(trifluoromethyl)pyrazol-1-yl]butanehydrazide
CID 63579585
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-ol
CID 106802540
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
CID 166407431
propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 60643569
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-one
CID 106801647
methyl 2-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
CID 77100733
4-propan-2-yloxy-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 71808023

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 63039948) is methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is COC(=O)C(N)CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is MXIFNYKSMYCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-17-8(16)6(13)2-4-15-5-3-7(14-15)9(10,11)12/h3,5-6H,2,4,13H2,1H3.
What are the key properties of methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate?
methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 251.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[3-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 63039948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).