1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C10H4Cl2F3N3O2 — CID 50990494

IUPAC1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(Cl)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C10H4Cl2F3N3O2/c11-4-1-6(12)8(16-2-4)18-7(10(13,14)15)5(3-17-18)9(19)20/h1-3H,(H,19,20)
InChIKeyHFQVASHHJCLSHD-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.29
Rot. Bonds2

About 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 50990494) has the molecular formula C10H4Cl2F3N3O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID50990494
Molecular FormulaC10H4Cl2F3N3O2
Molecular Weight326.06 g/mol
Exact Mass324.96
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncc(Cl)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C10H4Cl2F3N3O2/c11-4-1-6(12)8(16-2-4)18-7(10(13,14)15)5(3-17-18)9(19)20/h1-3H,(H,19,20)
InChIKeyHFQVASHHJCLSHD-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 50990494) is 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncc(Cl)cc2Cl)c1C(F)(F)F.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is HFQVASHHJCLSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F3N3O2/c11-4-1-6(12)8(16-2-4)18-7(10(13,14)15)5(3-17-18)9(19)20/h1-3H,(H,19,20).
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 326.06 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 50990494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).