3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

C13H13BrN2O2 — CID 736757

IUPAC3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2)c(C)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyHSTGVTRSHDNWHK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.01
Rot. Bonds3

About 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 736757) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID736757
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2)c(C)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyHSTGVTRSHDNWHK-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 736757) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is HSTGVTRSHDNWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 736757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).