1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C19H20F3N3O3 — CID 120691045

IUPAC1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)C1C
InChIInChI=1S/C19H20F3N3O3/c1-11-4-3-9-24(12(11)2)17(26)13-5-7-14(8-6-13)25-16(19(20,21)22)15(10-23-25)18(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyXVZLJYABSHTEOI-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 120691045) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID120691045
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)C1C
InChIInChI=1S/C19H20F3N3O3/c1-11-4-3-9-24(12(11)2)17(26)13-5-7-14(8-6-13)25-16(19(20,21)22)15(10-23-25)18(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyXVZLJYABSHTEOI-UHFFFAOYSA-N
XLogP3.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(thiomorpholine-4-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119180207
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 30767867
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119492597
5-methyl-1-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]pyrazole-4-carboxylic acid
CID 119182697
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 21105026
ethyl 1-[4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112822244
1-[4-(3-cyclobutylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 120523969
(6-bromo-3-pyridinyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 66465121
ethyl 1-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651003
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 120691045) is 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1CCCN(C(=O)c2ccc(-n3ncc(C(=O)O)c3C(F)(F)F)cc2)C1C.
What is the InChIKey of 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is XVZLJYABSHTEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-11-4-3-9-24(12(11)2)17(26)13-5-7-14(8-6-13)25-16(19(20,21)22)15(10-23-25)18(27)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylpiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 120691045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).