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

C18H23N3O4 — CID 119247210

IUPAC4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
SMILESCn1cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)cn1
InChIInChI=1S/C18H23N3O4/c1-21-13-15(12-20-21)6-9-17(22)19-11-14-4-7-16(8-5-14)25-10-2-3-18(23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyAISKYLHNZPAOKU-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.91
Rot. Bonds10

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

4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid (PubChem CID 119247210) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
PubChem CID119247210
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
SMILESCn1cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)cn1
InChIInChI=1S/C18H23N3O4/c1-21-13-15(12-20-21)6-9-17(22)19-11-14-4-7-16(8-5-14)25-10-2-3-18(23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,19,22)(H,23,24)
InChIKeyAISKYLHNZPAOKU-UHFFFAOYSA-N
XLogP1.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671
2-[3-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]acetic acid
CID 119246619
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 47352395
3-(1-methylpyrazol-4-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 51087989
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 47466334
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111110946
4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid (CID 119247210) is 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid is Cn1cc(CCC(=O)NCc2ccc(OCCCC(=O)O)cc2)cn1.
What is the InChIKey of 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid?
The InChIKey is AISKYLHNZPAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-21-13-15(12-20-21)6-9-17(22)19-11-14-4-7-16(8-5-14)25-10-2-3-18(23)24/h4-5,7-8,12-13H,2-3,6,9-11H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid?
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid has a molecular weight of 345.40 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).