(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid

C14H15N3O3 — CID 63650204

IUPAC(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15N3O3/c1-10(18)16-13(7-14(19)20)11-8-15-17(9-11)12-5-3-2-4-6-12/h2-6,8-9,13H,7H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyDMGKFBYOLGWNTE-ZDUSSCGKSA-N
MW273.29 g/mol
LogP1.52
Rot. Bonds5

About (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid

(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 63650204) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid
PubChem CID63650204
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15N3O3/c1-10(18)16-13(7-14(19)20)11-8-15-17(9-11)12-5-3-2-4-6-12/h2-6,8-9,13H,7H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyDMGKFBYOLGWNTE-ZDUSSCGKSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 65236429
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
[3-methylidene-1-(1-phenylpyrazol-4-yl)pentyl]hydrazine
CID 105320295
4-(azepan-1-yl)-4-oxo-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 99983340
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084
3-methyl-5-oxo-5-[(1-phenylpyrazol-4-yl)amino]pentanoic acid
CID 126840528
N-[(1R)-1-(1-phenylpyrazol-4-yl)ethyl]-1H-imidazole-5-carboxamide
CID 99974325
2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
CID 103377817
N-ethyl-2-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 105165630

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid (CID 63650204) is (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is DMGKFBYOLGWNTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-10(18)16-13(7-14(19)20)11-8-15-17(9-11)12-5-3-2-4-6-12/h2-6,8-9,13H,7H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid?
(3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 63650204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).