3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid

C14H25N3O2 — CID 64784228

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCC(C)n1ccc(CN(CC)CC(C)C(=O)O)n1
InChIInChI=1S/C14H25N3O2/c1-5-12(4)17-8-7-13(15-17)10-16(6-2)9-11(3)14(18)19/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19)
InChIKeyXCTOVKDNUCHXBG-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.40
Rot. Bonds8

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid

3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 64784228) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID64784228
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCC(C)n1ccc(CN(CC)CC(C)C(=O)O)n1
InChIInChI=1S/C14H25N3O2/c1-5-12(4)17-8-7-13(15-17)10-16(6-2)9-11(3)14(18)19/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19)
InChIKeyXCTOVKDNUCHXBG-UHFFFAOYSA-N
XLogP2.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanoic acid
CID 64784229
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 64783778
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]ethanol
CID 64777688
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
CID 64800753
3-[ethyl-[(2-methylpyrimidin-4-yl)methyl]amino]-2-methylpropanoic acid
CID 115529580
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801478
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 64800723
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
3-[ethyl-[(1-methylimidazol-2-yl)methyl]amino]-2-methylpropanoic acid
CID 62852079

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid (CID 64784228) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid is CCC(C)n1ccc(CN(CC)CC(C)C(=O)O)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is XCTOVKDNUCHXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-12(4)17-8-7-13(15-17)10-16(6-2)9-11(3)14(18)19/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 64784228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).