(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid

C10H15N3O3 — CID 104939477

IUPAC(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid
SMILESCCn1nccc1[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C10H15N3O3/c1-3-13-9(4-5-11-13)8(6-10(15)16)12-7(2)14/h4-5,8H,3,6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyKDXVVSUJTVVWSC-QMMMGPOBSA-N
MW225.25 g/mol
LogP0.55
Rot. Bonds5

About (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid

(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid (PubChem CID 104939477) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid
PubChem CID104939477
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid
SMILESCCn1nccc1[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C10H15N3O3/c1-3-13-9(4-5-11-13)8(6-10(15)16)12-7(2)14/h4-5,8H,3,6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyKDXVVSUJTVVWSC-QMMMGPOBSA-N
XLogP0.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid (CID 104939477) is (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid is CCn1nccc1[C@H](CC(=O)O)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid?
The InChIKey is KDXVVSUJTVVWSC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-13-9(4-5-11-13)8(6-10(15)16)12-7(2)14/h4-5,8H,3,6H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid?
(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.55, 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-(2-ethylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 104939477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).