3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride

C7H9ClF3N3O2 — CID 90481362

IUPAC3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride
SMILESCl.Nc1cn(CCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2.ClH/c8-7(9,10)6-4(11)3-13(12-6)2-1-5(14)15;/h3H,1-2,11H2,(H,14,15);1H
InChIKeyKFHMEZRNFGYXDR-UHFFFAOYSA-N
MW259.61 g/mol
LogP1.38
Rot. Bonds3

About 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride

3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride (PubChem CID 90481362) has the molecular formula C7H9ClF3N3O2 and a molecular weight of 259.61 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride
PubChem CID90481362
Molecular FormulaC7H9ClF3N3O2
Molecular Weight259.61 g/mol
Exact Mass259.03
IUPAC Name3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride
SMILESCl.Nc1cn(CCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2.ClH/c8-7(9,10)6-4(11)3-13(12-6)2-1-5(14)15;/h3H,1-2,11H2,(H,14,15);1H
InChIKeyKFHMEZRNFGYXDR-UHFFFAOYSA-N
XLogP1.38
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride (CID 90481362) is 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride is Cl.Nc1cn(CCC(=O)O)nc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride?
The InChIKey is KFHMEZRNFGYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2.ClH/c8-7(9,10)6-4(11)3-13(12-6)2-1-5(14)15;/h3H,1-2,11H2,(H,14,15);1H.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride?
3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride has a molecular weight of 259.61 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 90481362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).