5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid

C11H8BrClN2O2 — CID 153409387

IUPAC5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)cc1Br
InChIInChI=1S/C11H8BrClN2O2/c1-6-9(12)5-15(14-6)7-2-3-10(13)8(4-7)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyPVQQPXHQJBQHEO-UHFFFAOYSA-N
MW315.55 g/mol
LogP3.29
Rot. Bonds2

About 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid

5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid (PubChem CID 153409387) has the molecular formula C11H8BrClN2O2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid
PubChem CID153409387
Molecular FormulaC11H8BrClN2O2
Molecular Weight315.55 g/mol
Exact Mass313.95
IUPAC Name5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)cc1Br
InChIInChI=1S/C11H8BrClN2O2/c1-6-9(12)5-15(14-6)7-2-3-10(13)8(4-7)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyPVQQPXHQJBQHEO-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid?
The IUPAC name of 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid (CID 153409387) is 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid?
The canonical SMILES for 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid is Cc1nn(-c2ccc(Cl)c(C(=O)O)c2)cc1Br.
What is the InChIKey of 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid?
The InChIKey is PVQQPXHQJBQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2/c1-6-9(12)5-15(14-6)7-2-3-10(13)8(4-7)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid?
5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid has a molecular weight of 315.55 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylpyrazol-1-yl)-2-chlorobenzoic acid is sourced from PubChem (CID 153409387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).