4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid

C17H21N3O4 — CID 120530793

IUPAC4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
SMILESCn1nccc1CCC(=O)Nc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-20-14(10-11-18-20)6-9-16(21)19-13-4-7-15(8-5-13)24-12-2-3-17(22)23/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyFOSFBSGBIZADBH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.23
Rot. Bonds9

About 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid

4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid (PubChem CID 120530793) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
PubChem CID120530793
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
SMILESCn1nccc1CCC(=O)Nc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-20-14(10-11-18-20)6-9-16(21)19-13-4-7-15(8-5-13)24-12-2-3-17(22)23/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyFOSFBSGBIZADBH-UHFFFAOYSA-N
XLogP2.23
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenyl]acetic acid
CID 120537812
N-[4-(2-methoxyphenoxy)phenyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 131900391
N-[4-(1,1-difluoroethyl)phenyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 166304475
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
1-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]benzoyl]piperidine-4-carboxylic acid
CID 120528058
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
N-(4-butoxyphenyl)butanamide
CID 4939679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid (CID 120530793) is 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid is Cn1nccc1CCC(=O)Nc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid?
The InChIKey is FOSFBSGBIZADBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-20-14(10-11-18-20)6-9-16(21)19-13-4-7-15(8-5-13)24-12-2-3-17(22)23/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid?
4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid is sourced from PubChem (CID 120530793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).