3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

C11H17N3O3 — CID 43211036

IUPAC3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLFJGBQQCUINOIJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.50
Rot. Bonds6

About 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 43211036) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID43211036
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyLFJGBQQCUINOIJ-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899
methyl 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoate
CID 43623190
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 113353064
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
N-but-3-yn-2-yl-3-pyrazol-1-ylpropanamide
CID 114390009
(2R)-2-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-methylbutanoic acid
CID 119369224
4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43102610
2-[1-(3-pyrazol-1-ylpropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380788
(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493688
3-pyrazol-1-yl-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 60912135

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (CID 43211036) is 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is CC(C)C(NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is LFJGBQQCUINOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)10(11(16)17)13-9(15)4-7-14-6-3-5-12-14/h3,5-6,8,10H,4,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 43211036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).