1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H17F3N4O4 — CID 119181000

IUPAC1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)NCCCNC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4/c1-10(25)21-7-2-8-22-15(26)11-3-5-12(6-4-11)24-14(17(18,19)20)13(9-23-24)16(27)28/h3-6,9H,2,7-8H2,1H3,(H,21,25)(H,22,26)(H,27,28)
InChIKeyULLNGQILSYXBGY-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.85
Rot. Bonds7

About 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 119181000) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID119181000
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)NCCCNC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C17H17F3N4O4/c1-10(25)21-7-2-8-22-15(26)11-3-5-12(6-4-11)24-14(17(18,19)20)13(9-23-24)16(27)28/h3-6,9H,2,7-8H2,1H3,(H,21,25)(H,22,26)(H,27,28)
InChIKeyULLNGQILSYXBGY-UHFFFAOYSA-N
XLogP1.85
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227099
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56559163
1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119180207
4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 10433299
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
N-[2-(azepan-1-yl)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55613253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 119181000) is 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(=O)NCCCNC(=O)c1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ULLNGQILSYXBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-10(25)21-7-2-8-22-15(26)11-3-5-12(6-4-11)24-14(17(18,19)20)13(9-23-24)16(27)28/h3-6,9H,2,7-8H2,1H3,(H,21,25)(H,22,26)(H,27,28).
What are the key properties of 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 398.34 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 119181000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).