3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid

C16H19N3O3 — CID 122111322

IUPAC3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cccc(CCC(=O)O)c1)c1ccnn1C
InChIInChI=1S/C16H19N3O3/c1-11(14-8-9-17-19(14)2)16(22)18-13-5-3-4-12(10-13)6-7-15(20)21/h3-5,8-11H,6-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyQTKGVHBKEUTLFD-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.18
Rot. Bonds6

About 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid

3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 122111322) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
PubChem CID122111322
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cccc(CCC(=O)O)c1)c1ccnn1C
InChIInChI=1S/C16H19N3O3/c1-11(14-8-9-17-19(14)2)16(22)18-13-5-3-4-12(10-13)6-7-15(20)21/h3-5,8-11H,6-7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyQTKGVHBKEUTLFD-UHFFFAOYSA-N
XLogP2.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2-methylpyrazol-3-yl)propanoylamino]-5-phenylpentanoic acid
CID 122111365
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337
3-[3-[[1-(3-methylbutyl)-5-propan-2-ylpyrazol-4-yl]carbamoylamino]phenyl]propanoic acid
CID 122091522
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
3-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenyl]propan-1-ol
CID 106758050
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
3-[3-[(3-cyclopropyl-1-methylpyrazol-5-yl)carbamoylamino]phenyl]propanoic acid
CID 122094646
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid (CID 122111322) is 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid is CC(C(=O)Nc1cccc(CCC(=O)O)c1)c1ccnn1C.
What is the InChIKey of 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is QTKGVHBKEUTLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(14-8-9-17-19(14)2)16(22)18-13-5-3-4-12(10-13)6-7-15(20)21/h3-5,8-11H,6-7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid?
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122111322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).