4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid

C20H27N3O4 — CID 120530769

IUPAC4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
SMILESCCc1c(C(=O)Nc2ccc(OCCCC(=O)O)cc2)cnn1CC(C)C
InChIInChI=1S/C20H27N3O4/c1-4-18-17(12-21-23(18)13-14(2)3)20(26)22-15-7-9-16(10-8-15)27-11-5-6-19(24)25/h7-10,12,14H,4-6,11,13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyCGHONYYIZSODIX-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.60
Rot. Bonds10

About 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid

4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid (PubChem CID 120530769) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
PubChem CID120530769
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
SMILESCCc1c(C(=O)Nc2ccc(OCCCC(=O)O)cc2)cnn1CC(C)C
InChIInChI=1S/C20H27N3O4/c1-4-18-17(12-21-23(18)13-14(2)3)20(26)22-15-7-9-16(10-8-15)27-11-5-6-19(24)25/h7-10,12,14H,4-6,11,13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyCGHONYYIZSODIX-UHFFFAOYSA-N
XLogP3.60
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.60
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-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109668
4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247083
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 37437633
N-(4-ethoxyphenyl)-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 46584032
methyl N-[4-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 78890376
4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
CID 120688439
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
4-[4-[(4-chlorophenyl)carbamoyl]phenoxy]butanoic acid
CID 20984298
4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
CID 120530746
3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541354
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109468532
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
CID 120530788

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid (CID 120530769) is 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid is CCc1c(C(=O)Nc2ccc(OCCCC(=O)O)cc2)cnn1CC(C)C.
What is the InChIKey of 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid?
The InChIKey is CGHONYYIZSODIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-4-18-17(12-21-23(18)13-14(2)3)20(26)22-15-7-9-16(10-8-15)27-11-5-6-19(24)25/h7-10,12,14H,4-6,11,13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid?
4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid has a molecular weight of 373.45 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 120530769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).