3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid

C9HBrCl5N3O2 — CID 166518505

IUPAC3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Br)nn1-c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9HBrCl5N3O2/c10-6-4(14)5(9(19)20)18(17-6)8-3(13)1(11)2(12)7(15)16-8/h(H,19,20)
InChIKeyNCRWGRPKROFONV-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.99
Rot. Bonds2

About 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid

3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid (PubChem CID 166518505) has the molecular formula C9HBrCl5N3O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid
PubChem CID166518505
Molecular FormulaC9HBrCl5N3O2
Molecular Weight440.30 g/mol
Exact Mass436.77
IUPAC Name3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Br)nn1-c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9HBrCl5N3O2/c10-6-4(14)5(9(19)20)18(17-6)8-3(13)1(11)2(12)7(15)16-8/h(H,19,20)
InChIKeyNCRWGRPKROFONV-UHFFFAOYSA-N
XLogP4.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid (CID 166518505) is 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid is O=C(O)c1c(Cl)c(Br)nn1-c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The InChIKey is NCRWGRPKROFONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HBrCl5N3O2/c10-6-4(14)5(9(19)20)18(17-6)8-3(13)1(11)2(12)7(15)16-8/h(H,19,20).
What are the key properties of 3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid?
3-bromo-4-chloro-1-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid has a molecular weight of 440.30 g/mol, XLogP of 4.99, 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-(3,4,5,6-tetrachloro-2-pyridinyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 166518505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).