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

C16H15F3N4O4 — CID 119227099

IUPAC1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O4/c1-8(21-9(2)24)14(25)22-10-3-5-11(6-4-10)23-13(16(17,18)19)12(7-20-23)15(26)27/h3-8H,1-2H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyCYPNPKLFOBALEO-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.05
Rot. Bonds5

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

1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 119227099) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID119227099
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N4O4/c1-8(21-9(2)24)14(25)22-10-3-5-11(6-4-10)23-13(16(17,18)19)12(7-20-23)15(26)27/h3-8H,1-2H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyCYPNPKLFOBALEO-UHFFFAOYSA-N
XLogP2.05
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
1-[4-[(2-butoxyacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119227086
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
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
1-[4-[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523976
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112819968
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 119227099) is 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(=O)NC(C)C(=O)Nc1ccc(-n2ncc(C(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is CYPNPKLFOBALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c1-8(21-9(2)24)14(25)22-10-3-5-11(6-4-10)23-13(16(17,18)19)12(7-20-23)15(26)27/h3-8H,1-2H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 384.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-acetamidopropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 119227099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).