3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid

C12H20N4O3 — CID 80688938

IUPAC3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-3-16(7-5-11(17)18)12(19)13-6-4-10-8-14-15(2)9-10/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyDPUZFPDIKVYXLZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.47
Rot. Bonds7

About 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid

3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 80688938) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid
PubChem CID80688938
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C12H20N4O3/c1-3-16(7-5-11(17)18)12(19)13-6-4-10-8-14-15(2)9-10/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyDPUZFPDIKVYXLZ-UHFFFAOYSA-N
XLogP0.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 61008278
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
3-[[(4-chlorophenyl)methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 122018265
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxopentanamide
CID 80682207
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 80686901
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid (CID 80688938) is 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)NCCc1cnn(C)c1.
What is the InChIKey of 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is DPUZFPDIKVYXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-16(7-5-11(17)18)12(19)13-6-4-10-8-14-15(2)9-10/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid?
3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 80688938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).