2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid

C13H13BrN2O2 — CID 114026413

IUPAC2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid
SMILESCCCn1nccc1-c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrN2O2/c1-2-7-16-12(5-6-15-16)9-3-4-11(14)10(8-9)13(17)18/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyYMHNXSVRMSVONC-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.42
Rot. Bonds4

About 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid

2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid (PubChem CID 114026413) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid
PubChem CID114026413
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid
SMILESCCCn1nccc1-c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H13BrN2O2/c1-2-7-16-12(5-6-15-16)9-3-4-11(14)10(8-9)13(17)18/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyYMHNXSVRMSVONC-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid?
The IUPAC name of 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid (CID 114026413) is 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid is CCCn1nccc1-c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid?
The InChIKey is YMHNXSVRMSVONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-7-16-12(5-6-15-16)9-3-4-11(14)10(8-9)13(17)18/h3-6,8H,2,7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid?
2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 114026413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).