4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid

C11H17N3O3 — CID 51388652

IUPAC4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCCn1nccc1[C@@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-14-9(6-7-12-14)8(2)13-10(15)4-5-11(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVSYFXGPDXLGKCN-MRVPVSSYSA-N
MW239.27 g/mol
LogP0.94
Rot. Bonds6

About 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid

4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 51388652) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID51388652
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCCn1nccc1[C@@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-14-9(6-7-12-14)8(2)13-10(15)4-5-11(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyVSYFXGPDXLGKCN-MRVPVSSYSA-N
XLogP0.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[1-(2-ethylpyrazol-3-yl)ethylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485649
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19541623
3-(4-bromopyrazol-1-yl)-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19561872
4-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 125437669
(3S)-3-acetamido-3-(2-ethylpyrazol-3-yl)propanoic acid
CID 104939477
2-bromo-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414972
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]acetamide
CID 19520165
trans-(1S,2S)-2-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51425381
2,3-dichloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415098
N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-fluorobenzamide
CID 19415003
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19533530
2-(4-chloropyrazol-1-yl)-N-[1-(2-ethylpyrazol-3-yl)ethyl]butanamide
CID 19549343

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid (CID 51388652) is 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid is CCn1nccc1[C@@H](C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is VSYFXGPDXLGKCN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-14-9(6-7-12-14)8(2)13-10(15)4-5-11(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 51388652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).