2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid

C16H19N3O4 — CID 119246619

IUPAC2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCn1cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cn1
InChIInChI=1S/C16H19N3O4/c1-19-10-13(9-18-19)5-6-15(20)17-8-12-3-2-4-14(7-12)23-11-16(21)22/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,17,20)(H,21,22)
InChIKeyZPZIWWBPYMPDFF-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.13
Rot. Bonds8

About 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 119246619) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
PubChem CID119246619
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
SMILESCn1cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cn1
InChIInChI=1S/C16H19N3O4/c1-19-10-13(9-18-19)5-6-15(20)17-8-12-3-2-4-14(7-12)23-11-16(21)22/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,17,20)(H,21,22)
InChIKeyZPZIWWBPYMPDFF-UHFFFAOYSA-N
XLogP1.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 120527410
2-[3-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246779
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
CID 119247210
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 47466334
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 47352395
N-(3-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35532642
2-[3-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]phenoxy]acetic acid
CID 125131693
2-[3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246591
N-[[3-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999603
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid (CID 119246619) is 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid is Cn1cc(CCC(=O)NCc2cccc(OCC(=O)O)c2)cn1.
What is the InChIKey of 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is ZPZIWWBPYMPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-19-10-13(9-18-19)5-6-15(20)17-8-12-3-2-4-14(7-12)23-11-16(21)22/h2-4,7,9-10H,5-6,8,11H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 317.35 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).