2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C8H8F3N3O3 — CID 80996517

IUPAC2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)5(7(16)17)3-14-2-4(1-13-14)6(12)15/h1-2,5H,3H2,(H2,12,15)(H,16,17)
InChIKeyGUMGBYBPQVDEQV-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.25
Rot. Bonds4

About 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996517) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996517
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Name2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C8H8F3N3O3/c9-8(10,11)5(7(16)17)3-14-2-4(1-13-14)6(12)15/h1-2,5H,3H2,(H2,12,15)(H,16,17)
InChIKeyGUMGBYBPQVDEQV-UHFFFAOYSA-N
XLogP0.25
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996517) is 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is NC(=O)c1cnn(CC(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is GUMGBYBPQVDEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c9-8(10,11)5(7(16)17)3-14-2-4(1-13-14)6(12)15/h1-2,5H,3H2,(H2,12,15)(H,16,17).
What are the key properties of 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 251.16 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).