5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid

C12H10F3N3O4 — CID 119246036

IUPAC5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-5-7-1-2-8(22-7)11(20)21/h1-4H,5-6H2,(H,16,19)(H,20,21)
InChIKeyOJNCEJNAWKIWDM-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.51
Rot. Bonds5

About 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid

5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246036) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246036
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H10F3N3O4/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-5-7-1-2-8(22-7)11(20)21/h1-4H,5-6H2,(H,16,19)(H,20,21)
InChIKeyOJNCEJNAWKIWDM-UHFFFAOYSA-N
XLogP1.51
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid (CID 119246036) is 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid is O=C(Cn1ccc(C(F)(F)F)n1)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is OJNCEJNAWKIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c13-12(14,15)9-3-4-18(17-9)6-10(19)16-5-7-1-2-8(22-7)11(20)21/h1-4H,5-6H2,(H,16,19)(H,20,21).
What are the key properties of 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 317.22 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).