4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid

C14H23N3O3 — CID 119170957

IUPAC4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-9(14(20)15-7-5-6-13(18)19)8-12-10(2)16-17(4)11(12)3/h9H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyIPNMYYIZWACGDM-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.20
Rot. Bonds7

About 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid

4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid (PubChem CID 119170957) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
PubChem CID119170957
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1CC(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-9(14(20)15-7-5-6-13(18)19)8-12-10(2)16-17(4)11(12)3/h9H,5-8H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyIPNMYYIZWACGDM-UHFFFAOYSA-N
XLogP1.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pentanoic acid
CID 119204397
2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119394606
4-[methyl-[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119173238
3-methyl-3-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pentanoic acid
CID 75429225
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575
N-(2-amino-2-phenylethyl)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119529693
2-methyl-3-(methylamino)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 119731668
2-cyclopropyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 119213844
(2S)-2-methyl-N-(1-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95778785
2-[3-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pyrazol-1-yl]acetic acid
CID 119231075
2-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]pentanoic acid
CID 119192281

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid (CID 119170957) is 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid is Cc1nn(C)c(C)c1CC(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid?
The InChIKey is IPNMYYIZWACGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(14(20)15-7-5-6-13(18)19)8-12-10(2)16-17(4)11(12)3/h9H,5-8H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid?
4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid is sourced from PubChem (CID 119170957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).