5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid

C12H19N3O3 — CID 119234671

IUPAC5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCn1cc(CCC(=O)NCCCCC(=O)O)cn1
InChIInChI=1S/C12H19N3O3/c1-15-9-10(8-14-15)5-6-11(16)13-7-3-2-4-12(17)18/h8-9H,2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyIIEHMNXUXNGLNV-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.72
Rot. Bonds8

About 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid

5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid (PubChem CID 119234671) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
PubChem CID119234671
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
SMILESCn1cc(CCC(=O)NCCCCC(=O)O)cn1
InChIInChI=1S/C12H19N3O3/c1-15-9-10(8-14-15)5-6-11(16)13-7-3-2-4-12(17)18/h8-9H,2-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyIIEHMNXUXNGLNV-UHFFFAOYSA-N
XLogP0.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.72
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

5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentanamide
CID 80683229
4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 80686901
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
CID 119247210
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxopentanamide
CID 80682207
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682637
3-(3-fluorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 91785576
N-(2-hydroxypropyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 110900059
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(propan-2-ylamino)butanamide
CID 80683092
2-(1-methylpyrazol-4-yl)-N-nonylacetamide
CID 60616599
3-(1-methylpyrazol-4-yl)-N-(oxiran-2-ylmethyl)propanamide
CID 102548376
N-(cyclobutylmethyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 94609346
3-(tert-butylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682189

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid (CID 119234671) is 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid is Cn1cc(CCC(=O)NCCCCC(=O)O)cn1.
What is the InChIKey of 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
The InChIKey is IIEHMNXUXNGLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15-9-10(8-14-15)5-6-11(16)13-7-3-2-4-12(17)18/h8-9H,2-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid?
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119234671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).