5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid

C10H7BrN2O2 — CID 776539

IUPAC5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKeyCDRHLGAXQKDZDT-UHFFFAOYSA-N
MW267.08 g/mol
LogP2.54
Rot. Bonds2

About 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid

5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 776539) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID776539
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Name5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
InChIKeyCDRHLGAXQKDZDT-UHFFFAOYSA-N
XLogP2.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid (CID 776539) is 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is CDRHLGAXQKDZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15).
What are the key properties of 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid?
5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 267.08 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 776539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).