2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid

C15H17N3O4 — CID 119246406

IUPAC2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
SMILESCC(C(=O)NCc1cccc(OCC(=O)O)c1)n1cccn1
InChIInChI=1S/C15H17N3O4/c1-11(18-7-3-6-17-18)15(21)16-9-12-4-2-5-13(8-12)22-10-14(19)20/h2-8,11H,9-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyPMMQVIGLCCKNIF-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.22
Rot. Bonds7

About 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid

2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid (PubChem CID 119246406) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
PubChem CID119246406
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
SMILESCC(C(=O)NCc1cccc(OCC(=O)O)c1)n1cccn1
InChIInChI=1S/C15H17N3O4/c1-11(18-7-3-6-17-18)15(21)16-9-12-4-2-5-13(8-12)22-10-14(19)20/h2-8,11H,9-10H2,1H3,(H,16,21)(H,19,20)
InChIKeyPMMQVIGLCCKNIF-UHFFFAOYSA-N
XLogP1.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246577
(2R)-N-[[2-(furan-2-yl)-4-pyridinyl]methyl]-2-pyrazol-1-ylpropanamide
CID 100713215
N-[3-[(2-phenoxyacetyl)amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 42958650
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
(2S)-N-[(2R)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541424
(2S)-N-[(2S)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541422
2-[3-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 122107947
2-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]methyl]phenoxy]acetic acid
CID 119246396
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
CID 119246413

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid (CID 119246406) is 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid is CC(C(=O)NCc1cccc(OCC(=O)O)c1)n1cccn1.
What is the InChIKey of 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid?
The InChIKey is PMMQVIGLCCKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-11(18-7-3-6-17-18)15(21)16-9-12-4-2-5-13(8-12)22-10-14(19)20/h2-8,11H,9-10H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid?
2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid has a molecular weight of 303.32 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).