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

C9H12F3N3O2 — CID 138046215

IUPACmethyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate
SMILESCOC(=O)C(CCN)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)5(2-3-13)6-4-14-15-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,15)
InChIKeyMOTPZDNHSQNJGJ-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.03
Rot. Bonds4

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

methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate (PubChem CID 138046215) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate
PubChem CID138046215
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate
SMILESCOC(=O)C(CCN)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-17-8(16)5(2-3-13)6-4-14-15-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,15)
InChIKeyMOTPZDNHSQNJGJ-UHFFFAOYSA-N
XLogP1.03
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate?
The IUPAC name of methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate (CID 138046215) is methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate.
What is the SMILES notation for methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate?
The canonical SMILES for methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate is COC(=O)C(CCN)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate?
The InChIKey is MOTPZDNHSQNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-17-8(16)5(2-3-13)6-4-14-15-7(6)9(10,11)12/h4-5H,2-3,13H2,1H3,(H,14,15).
What are the key properties of methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate?
methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate has a molecular weight of 251.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butanoate is sourced from PubChem (CID 138046215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).