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

C7H5F5N2O2 — CID 58542515

IUPAC3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F5N2O2/c1-14-4(6(15)16)2(7(10,11)12)3(13-14)5(8)9/h5H,1H3,(H,15,16)
InChIKeyALLIEFYOXPIPPI-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.07
Rot. Bonds2

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

3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 58542515) has the molecular formula C7H5F5N2O2 and a molecular weight of 244.12 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID58542515
Molecular FormulaC7H5F5N2O2
Molecular Weight244.12 g/mol
Exact Mass244.03
IUPAC Name3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H5F5N2O2/c1-14-4(6(15)16)2(7(10,11)12)3(13-14)5(8)9/h5H,1H3,(H,15,16)
InChIKeyALLIEFYOXPIPPI-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 58542515) is 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(C(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is ALLIEFYOXPIPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2O2/c1-14-4(6(15)16)2(7(10,11)12)3(13-14)5(8)9/h5H,1H3,(H,15,16).
What are the key properties of 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 244.12 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).