1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H18F3N3O4 — CID 119227086

IUPAC1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCCOCC(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4/c1-2-3-8-27-10-14(24)22-11-4-6-12(7-5-11)23-15(17(18,19)20)13(9-21-23)16(25)26/h4-7,9H,2-3,8,10H2,1H3,(H,22,24)(H,25,26)
InChIKeyHIFWSFHQLOEXAQ-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.34
Rot. Bonds8

About 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 119227086) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID119227086
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCCCOCC(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O4/c1-2-3-8-27-10-14(24)22-11-4-6-12(7-5-11)23-15(17(18,19)20)13(9-21-23)16(25)26/h4-7,9H,2-3,8,10H2,1H3,(H,22,24)(H,25,26)
InChIKeyHIFWSFHQLOEXAQ-UHFFFAOYSA-N
XLogP3.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.34
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

1-[4-[[2-(5-methylfuran-2-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75445793
1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523969
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523976
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 119227086) is 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCCCOCC(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HIFWSFHQLOEXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-2-3-8-27-10-14(24)22-11-4-6-12(7-5-11)23-15(17(18,19)20)13(9-21-23)16(25)26/h4-7,9H,2-3,8,10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 119227086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).