5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid

C15H16F3N3O4 — CID 119246214

IUPAC5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)NCc2ccc(C(=O)O)o2)c1C(F)(F)F
InChIInChI=1S/C15H16F3N3O4/c1-14(2,3)21-11(15(16,17)18)9(7-20-21)12(22)19-6-8-4-5-10(25-8)13(23)24/h4-5,7H,6H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyWDTQBZAQTNCZED-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.88
Rot. Bonds4

About 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid

5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 119246214) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
PubChem CID119246214
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)NCc2ccc(C(=O)O)o2)c1C(F)(F)F
InChIInChI=1S/C15H16F3N3O4/c1-14(2,3)21-11(15(16,17)18)9(7-20-21)12(22)19-6-8-4-5-10(25-8)13(23)24/h4-5,7H,6H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyWDTQBZAQTNCZED-UHFFFAOYSA-N
XLogP2.88
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid (CID 119246214) is 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid is CC(C)(C)n1ncc(C(=O)NCc2ccc(C(=O)O)o2)c1C(F)(F)F.
What is the InChIKey of 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is WDTQBZAQTNCZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-14(2,3)21-11(15(16,17)18)9(7-20-21)12(22)19-6-8-4-5-10(25-8)13(23)24/h4-5,7H,6H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid?
5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 359.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).