(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid

C13H14FN3O4 — CID 162460607

IUPAC(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H14FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-10H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyQOAUQYBIQOYYIM-VHSXEESVSA-N
MW295.27 g/mol
LogP0.65
Rot. Bonds5

About (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid

(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 162460607) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID162460607
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H14FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-10H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1
InChIKeyQOAUQYBIQOYYIM-VHSXEESVSA-N
XLogP0.65
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid (CID 162460607) is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is N[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is QOAUQYBIQOYYIM-VHSXEESVSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-10H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 162460607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).