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

C12H6F12N4O2 — CID 158503440

IUPAC4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.FC(F)(F)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H4F6N2O2.C5H2F6N2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13;6-4(7,8)2-1-12-13-3(2)5(9,10)11/h1H3,(H,16,17);1H,(H,12,13)
InChIKeyHKEKRRFHOZTJFW-UHFFFAOYSA-N
MW466.18 g/mol
LogP4.60
Rot. Bonds1

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

4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 158503440) has the molecular formula C12H6F12N4O2 and a molecular weight of 466.18 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID158503440
Molecular FormulaC12H6F12N4O2
Molecular Weight466.18 g/mol
Exact Mass466.03
IUPAC Name4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.FC(F)(F)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H4F6N2O2.C5H2F6N2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13;6-4(7,8)2-1-12-13-3(2)5(9,10)11/h1H3,(H,16,17);1H,(H,12,13)
InChIKeyHKEKRRFHOZTJFW-UHFFFAOYSA-N
XLogP4.60
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.18
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid (CID 158503440) is 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(C(F)(F)F)c(C(F)(F)F)c1C(=O)O.FC(F)(F)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is HKEKRRFHOZTJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O2.C5H2F6N2/c1-15-3(5(16)17)2(6(8,9)10)4(14-15)7(11,12)13;6-4(7,8)2-1-12-13-3(2)5(9,10)11/h1H3,(H,16,17);1H,(H,12,13).
What are the key properties of 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid?
4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 466.18 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 158503440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).