1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H14F3N3O3S — CID 119180207

IUPAC1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C(=O)N3CCSCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)13-12(15(24)25)9-20-22(13)11-3-1-10(2-4-11)14(23)21-5-7-26-8-6-21/h1-4,9H,5-8H2,(H,24,25)
InChIKeyUUNCQGRXFNNHMP-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 119180207) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID119180207
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(C(=O)N3CCSCC3)cc2)c1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)13-12(15(24)25)9-20-22(13)11-3-1-10(2-4-11)14(23)21-5-7-26-8-6-21/h1-4,9H,5-8H2,(H,24,25)
InChIKeyUUNCQGRXFNNHMP-UHFFFAOYSA-N
XLogP2.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120691045
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
thiomorpholin-4-yl-[4-(trifluoromethyl)phenyl]methanone
CID 146080386
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027
1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119181000
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
(4-methyl-1,4-diazepan-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 78828139
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163255890
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 56815923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 119180207) is 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(C(=O)N3CCSCC3)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is UUNCQGRXFNNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-16(18,19)13-12(15(24)25)9-20-22(13)11-3-1-10(2-4-11)14(23)21-5-7-26-8-6-21/h1-4,9H,5-8H2,(H,24,25).
What are the key properties of 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 119180207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).