3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid

C17H12N2O4 — CID 141357487

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C17H12N2O4/c20-17(21)12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyMUJVUIHFKWBQMW-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.17
Rot. Bonds3

About 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid

3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357487) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357487
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C17H12N2O4/c20-17(21)12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyMUJVUIHFKWBQMW-UHFFFAOYSA-N
XLogP3.17
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid (CID 141357487) is 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is MUJVUIHFKWBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-17(21)12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid?
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).