3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid

C9H4BrCl2N3O2 — CID 141331734

IUPAC3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C9H4BrCl2N3O2/c10-7-5(12)6(9(16)17)15(14-7)8-4(11)2-1-3-13-8/h1-3H,(H,16,17)
InChIKeyIPHOUAKHHXMQTR-UHFFFAOYSA-N
MW336.96 g/mol
LogP3.03
Rot. Bonds2

About 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid

3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid (PubChem CID 141331734) has the molecular formula C9H4BrCl2N3O2 and a molecular weight of 336.96 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
PubChem CID141331734
Molecular FormulaC9H4BrCl2N3O2
Molecular Weight336.96 g/mol
Exact Mass334.89
IUPAC Name3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C9H4BrCl2N3O2/c10-7-5(12)6(9(16)17)15(14-7)8-4(11)2-1-3-13-8/h1-3H,(H,16,17)
InChIKeyIPHOUAKHHXMQTR-UHFFFAOYSA-N
XLogP3.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.96
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid (CID 141331734) is 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid is O=C(O)c1c(Cl)c(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The InChIKey is IPHOUAKHHXMQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2N3O2/c10-7-5(12)6(9(16)17)15(14-7)8-4(11)2-1-3-13-8/h1-3H,(H,16,17).
What are the key properties of 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid has a molecular weight of 336.96 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 141331734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).