2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid

C13H13BrN2O3 — CID 107282565

IUPAC2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid
SMILESCc1nn(C)c(C)c1Oc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-7-12(8(2)16(3)15-7)19-9-4-5-10(13(17)18)11(14)6-9/h4-6H,1-3H3,(H,17,18)
InChIKeyADSNNQSTAOWTAE-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.29
Rot. Bonds3

About 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid

2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid (PubChem CID 107282565) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid
PubChem CID107282565
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid
SMILESCc1nn(C)c(C)c1Oc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C13H13BrN2O3/c1-7-12(8(2)16(3)15-7)19-9-4-5-10(13(17)18)11(14)6-9/h4-6H,1-3H3,(H,17,18)
InChIKeyADSNNQSTAOWTAE-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid?
The IUPAC name of 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid (CID 107282565) is 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid?
The canonical SMILES for 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid is Cc1nn(C)c(C)c1Oc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid?
The InChIKey is ADSNNQSTAOWTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7-12(8(2)16(3)15-7)19-9-4-5-10(13(17)18)11(14)6-9/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid?
2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid has a molecular weight of 325.16 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 107282565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).