1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C19H15F3N4O3 — CID 157010569

IUPAC1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
InChIKeyFRRZRAZHHYLGGZ-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.35
Rot. Bonds4

About 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 157010569) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID157010569
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
InChIKeyFRRZRAZHHYLGGZ-UHFFFAOYSA-N
XLogP3.35
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 157010569) is 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CN(C)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FRRZRAZHHYLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29).
What are the key properties of 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 404.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(dimethylcarbamoyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 157010569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).