5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid

C10H5Cl2F2N3O2 — CID 50990495

IUPAC5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)Cl
InChIInChI=1S/C10H5Cl2F2N3O2/c11-6-2-1-3-15-8(6)17-7(10(12,13)14)5(4-16-17)9(18)19/h1-4H,(H,18,19)
InChIKeyBYKUUGZMHITWIZ-UHFFFAOYSA-N
MW308.07 g/mol
LogP2.91
Rot. Bonds3

About 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid

5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid (PubChem CID 50990495) has the molecular formula C10H5Cl2F2N3O2 and a molecular weight of 308.07 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid
PubChem CID50990495
Molecular FormulaC10H5Cl2F2N3O2
Molecular Weight308.07 g/mol
Exact Mass306.97
IUPAC Name5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)Cl
InChIInChI=1S/C10H5Cl2F2N3O2/c11-6-2-1-3-15-8(6)17-7(10(12,13)14)5(4-16-17)9(18)19/h1-4H,(H,18,19)
InChIKeyBYKUUGZMHITWIZ-UHFFFAOYSA-N
XLogP2.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid (CID 50990495) is 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid?
The InChIKey is BYKUUGZMHITWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F2N3O2/c11-6-2-1-3-15-8(6)17-7(10(12,13)14)5(4-16-17)9(18)19/h1-4H,(H,18,19).
What are the key properties of 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid?
5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid has a molecular weight of 308.07 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 50990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).