1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H8F9N3O2 — CID 42623986

IUPAC1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C(F)(F)F
InChIInChI=1S/C18H8F9N3O2/c19-16(20,21)9-4-8(5-10(6-9)17(22,23)24)12-2-1-3-13(29-12)30-14(18(25,26)27)11(7-28-30)15(31)32/h1-7H,(H,31,32)
InChIKeyWMCLPZWOBWZAQD-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.69
Rot. Bonds3

About 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 42623986) has the molecular formula C18H8F9N3O2 and a molecular weight of 469.26 g/mol. Its IUPAC name is 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID42623986
Molecular FormulaC18H8F9N3O2
Molecular Weight469.26 g/mol
Exact Mass469.05
IUPAC Name1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C(F)(F)F
InChIInChI=1S/C18H8F9N3O2/c19-16(20,21)9-4-8(5-10(6-9)17(22,23)24)12-2-1-3-13(29-12)30-14(18(25,26)27)11(7-28-30)15(31)32/h1-7H,(H,31,32)
InChIKeyWMCLPZWOBWZAQD-UHFFFAOYSA-N
XLogP5.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 42623986) is 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WMCLPZWOBWZAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F9N3O2/c19-16(20,21)9-4-8(5-10(6-9)17(22,23)24)12-2-1-3-13(29-12)30-14(18(25,26)27)11(7-28-30)15(31)32/h1-7H,(H,31,32).
What are the key properties of 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 469.26 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 42623986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).