3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid

C10H6BrClN2O2 — CID 102823510

IUPAC3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(-n2cc(Cl)cn2)c1
InChIInChI=1S/C10H6BrClN2O2/c11-7-1-6(10(15)16)2-9(3-7)14-5-8(12)4-13-14/h1-5H,(H,15,16)
InChIKeyXLFPXSCFVNJHPK-UHFFFAOYSA-N
MW301.53 g/mol
LogP2.99
Rot. Bonds2

About 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid

3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid (PubChem CID 102823510) has the molecular formula C10H6BrClN2O2 and a molecular weight of 301.53 g/mol. Its IUPAC name is 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid
PubChem CID102823510
Molecular FormulaC10H6BrClN2O2
Molecular Weight301.53 g/mol
Exact Mass299.93
IUPAC Name3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(-n2cc(Cl)cn2)c1
InChIInChI=1S/C10H6BrClN2O2/c11-7-1-6(10(15)16)2-9(3-7)14-5-8(12)4-13-14/h1-5H,(H,15,16)
InChIKeyXLFPXSCFVNJHPK-UHFFFAOYSA-N
XLogP2.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 84688788
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
4-chloro-1-(3,5-dichlorophenyl)pyrazole
CID 117063020
2-bromo-4-(4-chloropyrazol-1-yl)benzoic acid
CID 107282391
1-[3-(4-chloropyrazol-1-yl)phenyl]ethanone
CID 79168154
3-bromo-5-(3-methylpyrazol-1-yl)benzoic acid
CID 102823509
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
6-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61036048
3-(azocan-1-yl)-5-bromobenzoic acid
CID 102822660
1-[4-bromo-2-(4-chloropyrazol-1-yl)phenyl]ethanone
CID 82966831
1-(3-bromo-4-fluorophenyl)pyrazole-4-carboxylic acid
CID 130121228
1-(5-bromo-3-chloro-2-pyridinyl)pyrazole-4-carboxylic acid
CID 103583920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid?
The IUPAC name of 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid (CID 102823510) is 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid is O=C(O)c1cc(Br)cc(-n2cc(Cl)cn2)c1.
What is the InChIKey of 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid?
The InChIKey is XLFPXSCFVNJHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClN2O2/c11-7-1-6(10(15)16)2-9(3-7)14-5-8(12)4-13-14/h1-5H,(H,15,16).
What are the key properties of 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid?
3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid has a molecular weight of 301.53 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chloropyrazol-1-yl)benzoic acid is sourced from PubChem (CID 102823510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).