3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid

C15H27N3O2 — CID 64784229

IUPAC3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)n1ccc(CN(CC)CC(C)C(=O)O)n1
InChIInChI=1S/C15H27N3O2/c1-5-14(6-2)18-9-8-13(16-18)11-17(7-3)10-12(4)15(19)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyGSAFOZMIZYAXDL-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.79
Rot. Bonds9

About 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid

3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid (PubChem CID 64784229) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
PubChem CID64784229
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCC(CC)n1ccc(CN(CC)CC(C)C(=O)O)n1
InChIInChI=1S/C15H27N3O2/c1-5-14(6-2)18-9-8-13(16-18)11-17(7-3)10-12(4)15(19)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H,19,20)
InChIKeyGSAFOZMIZYAXDL-UHFFFAOYSA-N
XLogP2.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
CID 64800753
2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butanoic acid
CID 81008710
1-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 79389937
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799832
3-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529580
N'-ethyl-N'-[(1-pentan-3-ylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 64800022
ethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetate
CID 64780042
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079
3-[tert-butyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]propanoic acid
CID 64784799
2-[(1-pentan-3-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801479

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid (CID 64784229) is 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid is CCC(CC)n1ccc(CN(CC)CC(C)C(=O)O)n1.
What is the InChIKey of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is GSAFOZMIZYAXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-14(6-2)18-9-8-13(16-18)11-17(7-3)10-12(4)15(19)20/h8-9,12,14H,5-7,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 281.40 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 64784229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).