2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid

C10H12F3N3O3 — CID 80997392

IUPAC2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-15(2)8(17)7-3-4-16(14-7)5-6(9(18)19)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyBKGRTMUAJGIOMC-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.85
Rot. Bonds4

About 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997392) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997392
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3/c1-15(2)8(17)7-3-4-16(14-7)5-6(9(18)19)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyBKGRTMUAJGIOMC-UHFFFAOYSA-N
XLogP0.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid (CID 80997392) is 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid is CN(C)C(=O)c1ccn(CC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is BKGRTMUAJGIOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-15(2)8(17)7-3-4-16(14-7)5-6(9(18)19)10(11,12)13/h3-4,6H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).