2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid

C13H21N3O2 — CID 79276299

IUPAC2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H21N3O2/c1-4-7-15(10-13(17)18)9-12-6-8-16(14-12)11(3)5-2/h4,6,8,11H,1,5,7,9-10H2,2-3H3,(H,17,18)
InChIKeyVZGOBNHROSGJJO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.93
Rot. Bonds8

About 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid

2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276299) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276299
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H21N3O2/c1-4-7-15(10-13(17)18)9-12-6-8-16(14-12)11(3)5-2/h4,6,8,11H,1,5,7,9-10H2,2-3H3,(H,17,18)
InChIKeyVZGOBNHROSGJJO-UHFFFAOYSA-N
XLogP1.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]ethanol
CID 64777688
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
2-[(2-methylpyrimidin-4-yl)methyl-prop-2-enylamino]acetic acid
CID 115529713
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801478
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 64783778
2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79270180
2-[(3-ethylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79277136
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid (CID 79276299) is 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is VZGOBNHROSGJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-7-15(10-13(17)18)9-12-6-8-16(14-12)11(3)5-2/h4,6,8,11H,1,5,7,9-10H2,2-3H3,(H,17,18).
What are the key properties of 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid?
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).