4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

C7H6F3IN2O3 — CID 58542565

IUPAC4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)(F)F)c(I)c1C(=O)O
InChIInChI=1S/C7H6F3IN2O3/c1-13-4(6(14)15)3(11)5(12-13)16-2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyYCOUBZSNLYCBIM-UHFFFAOYSA-N
MW350.03 g/mol
LogP1.66
Rot. Bonds3

About 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (PubChem CID 58542565) has the molecular formula C7H6F3IN2O3 and a molecular weight of 350.03 g/mol. Its IUPAC name is 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
PubChem CID58542565
Molecular FormulaC7H6F3IN2O3
Molecular Weight350.03 g/mol
Exact Mass349.94
IUPAC Name4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)(F)F)c(I)c1C(=O)O
InChIInChI=1S/C7H6F3IN2O3/c1-13-4(6(14)15)3(11)5(12-13)16-2-7(8,9)10/h2H2,1H3,(H,14,15)
InChIKeyYCOUBZSNLYCBIM-UHFFFAOYSA-N
XLogP1.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.03
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
CID 12563626
1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
CID 154037045
3-amino-4-iodo-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 102565500
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 82372831
4-bromo-3-methoxy-1-methylpyrazole-5-carboxylic acid
CID 83867120
6-chloro-5-iodopyridine-3-carboxylic acid;5-iodo-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
CID 89444081
4-iodo-1-methyl-3-pyridin-2-ylpyrazole-5-carboxylic acid
CID 121211601
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
CID 75406330
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
methyl 1-(2-chloroethyl)-4-iodo-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 121211578
1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole
CID 170376152
3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 96747459

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The IUPAC name of 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (CID 58542565) is 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is Cn1nc(OCC(F)(F)F)c(I)c1C(=O)O.
What is the InChIKey of 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The InChIKey is YCOUBZSNLYCBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O3/c1-13-4(6(14)15)3(11)5(12-13)16-2-7(8,9)10/h2H2,1H3,(H,14,15).
What are the key properties of 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid has a molecular weight of 350.03 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).