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

C13H13BrN2O2 — CID 104651144

IUPAC3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H13BrN2O2/c1-8-5-9(2)16(15-8)7-11-4-3-10(13(17)18)6-12(11)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyNLQUTYDSHJDVJX-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.01
Rot. Bonds3

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

3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (PubChem CID 104651144) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
PubChem CID104651144
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C13H13BrN2O2/c1-8-5-9(2)16(15-8)7-11-4-3-10(13(17)18)6-12(11)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyNLQUTYDSHJDVJX-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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Related Compounds

N-[[3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102772120
3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
CID 102766189
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 102766275
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102766201
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
3-bromo-4-(2-hydroxyethylsulfanylmethyl)benzoic acid
CID 102765720
3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoic acid
CID 103247826
[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 54970732
3-bromo-4-[(2-oxoazocan-1-yl)methyl]benzoic acid
CID 102766078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid (CID 104651144) is 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is Cc1cc(C)n(Cc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
The InChIKey is NLQUTYDSHJDVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-5-9(2)16(15-8)7-11-4-3-10(13(17)18)6-12(11)14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid?
3-bromo-4-[(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-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104651144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).