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

C7H4F6N2O2 — CID 86660093

IUPAC1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H4F6N2O2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13/h1H3,(H,16,17)
InChIKeyYVVSOGFPTWFFEL-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.16
Rot. Bonds1

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

1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 86660093) has the molecular formula C7H4F6N2O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID86660093
Molecular FormulaC7H4F6N2O2
Molecular Weight262.11 g/mol
Exact Mass262.02
IUPAC Name1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C7H4F6N2O2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13/h1H3,(H,16,17)
InChIKeyYVVSOGFPTWFFEL-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (CID 86660093) is 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is YVVSOGFPTWFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13/h1H3,(H,16,17).
What are the key properties of 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 262.11 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 86660093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).