5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid

C14H23N3O3 — CID 65493074

IUPAC5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)C(C)n1cccn1)CC(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(2)7-12(8-13(18)19)9-15-14(20)11(3)17-6-4-5-16-17/h4-6,10-12H,7-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyGAVNNQJRPVZONN-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.70
Rot. Bonds8

About 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid

5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid (PubChem CID 65493074) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
PubChem CID65493074
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
SMILESCC(C)CC(CNC(=O)C(C)n1cccn1)CC(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(2)7-12(8-13(18)19)9-15-14(20)11(3)17-6-4-5-16-17/h4-6,10-12H,7-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyGAVNNQJRPVZONN-UHFFFAOYSA-N
XLogP1.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
2-methyl-3-(2-pyrazol-1-ylpropanoylamino)propanoic acid
CID 62676010
(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493688
3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
CID 65220604
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid
CID 107474489
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(2S)-N-[(2R)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541424
(2S)-N-[(2S)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541422
(3S)-5-methyl-3-[(2-methylsulfonylpropanoylamino)methyl]hexanoic acid
CID 104517686
N-(4-hydroxybutan-2-yl)-2-pyrazol-1-ylpropanamide
CID 81047310
N-(1-aminopropan-2-yl)-2-pyrazol-1-ylpropanamide
CID 63732994

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid (CID 65493074) is 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid is CC(C)CC(CNC(=O)C(C)n1cccn1)CC(=O)O.
What is the InChIKey of 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
The InChIKey is GAVNNQJRPVZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)7-12(8-13(18)19)9-15-14(20)11(3)17-6-4-5-16-17/h4-6,10-12H,7-9H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid?
5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid is sourced from PubChem (CID 65493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).