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

C11H9F3N2O3 — CID 921662

IUPAC5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C11H9F3N2O3/c1-6-4-9(11(12,13)14)15-16(6)5-7-2-3-8(19-7)10(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyHQOQLZZLEMCUSZ-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.55
Rot. Bonds3

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

5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 921662) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID921662
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)o1
InChIInChI=1S/C11H9F3N2O3/c1-6-4-9(11(12,13)14)15-16(6)5-7-2-3-8(19-7)10(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyHQOQLZZLEMCUSZ-UHFFFAOYSA-N
XLogP2.55
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carbohydrazide
CID 914321
5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid methyl ester
CID 948805
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 658387
5-Pyrazol-1-ylmethyl-furan-2-carboxylic acid
CID 777837
N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-2-furancarboxamide
CID 25162249
methyl 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoate
CID 674802
5-[(4-chloro-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 580504
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 1091758
1-{[5-(methoxycarbonyl)-2-furyl]methyl}-2,3,5-trimethyl-1H-pyrazol-2-ium iodide
CID 2925865
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4184674
Methyl 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 889878
5-[(4-bromo-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 914237

Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid (CID 921662) is 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid is Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is HQOQLZZLEMCUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-6-4-9(11(12,13)14)15-16(6)5-7-2-3-8(19-7)10(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid?
5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 274.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 921662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).