3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

C7H7F3N2O3 — CID 151048785

IUPAC3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CO)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H7F3N2O3/c1-12-5(6(14)15)4(7(8,9)10)3(2-13)11-12/h13H,2H2,1H3,(H,14,15)
InChIKeyMDRDBGWLSBTXEP-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.63
Rot. Bonds2

About 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid

3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 151048785) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID151048785
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CO)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H7F3N2O3/c1-12-5(6(14)15)4(7(8,9)10)3(2-13)11-12/h13H,2H2,1H3,(H,14,15)
InChIKeyMDRDBGWLSBTXEP-UHFFFAOYSA-N
XLogP0.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 151048785) is 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(CO)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is MDRDBGWLSBTXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-12-5(6(14)15)4(7(8,9)10)3(2-13)11-12/h13H,2H2,1H3,(H,14,15).
What are the key properties of 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 224.14 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 151048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).