4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid

C21H29N3O4 — CID 119247083

IUPAC4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCCc1c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)cnn1C(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-5-18-17(14-23-24(18)21(2,3)4)20(27)22-13-15-8-10-16(11-9-15)28-12-6-7-19(25)26/h8-11,14H,5-7,12-13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyMDGWAJLBFQTFOH-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.37
Rot. Bonds9

About 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247083) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247083
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCCc1c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)cnn1C(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-5-18-17(14-23-24(18)21(2,3)4)20(27)22-13-15-8-10-16(11-9-15)28-12-6-7-19(25)26/h8-11,14H,5-7,12-13H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyMDGWAJLBFQTFOH-UHFFFAOYSA-N
XLogP3.37
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]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-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[3-(1-methylpyrazol-4-yl)propanoylamino]methyl]phenoxy]butanoic acid
CID 119247210
4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
CID 120530769
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527428
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 119247083) is 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid is CCc1c(C(=O)NCc2ccc(OCCCC(=O)O)cc2)cnn1C(C)(C)C.
What is the InChIKey of 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is MDGWAJLBFQTFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-5-18-17(14-23-24(18)21(2,3)4)20(27)22-13-15-8-10-16(11-9-15)28-12-6-7-19(25)26/h8-11,14H,5-7,12-13H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).