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

C13H15N3O4 — CID 73356870

IUPAC(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1
InChIKeyCCLMIOJNRWMLFK-VHSXEESVSA-N
MW277.28 g/mol
LogP0.51
Rot. Bonds5

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

(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 73356870) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID73356870
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccccc1)C(=O)O
InChIInChI=1S/C13H15N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1
InChIKeyCCLMIOJNRWMLFK-VHSXEESVSA-N
XLogP0.51
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.51
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-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 73356870) is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid is N[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is CCLMIOJNRWMLFK-VHSXEESVSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.51, 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-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 73356870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).