6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid

C18H14N4O3 — CID 11163427

IUPAC6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)nc1
InChIInChI=1S/C18H14N4O3/c23-17(11-4-2-1-3-5-11)22-9-13-15(10-22)20-21-16(13)14-7-6-12(8-19-14)18(24)25/h1-8H,9-10H2,(H,20,21)(H,24,25)
InChIKeyJUFUDRMNHYETGU-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.33
Rot. Bonds3

About 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid

6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid (PubChem CID 11163427) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
PubChem CID11163427
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)nc1
InChIInChI=1S/C18H14N4O3/c23-17(11-4-2-1-3-5-11)22-9-13-15(10-22)20-21-16(13)14-7-6-12(8-19-14)18(24)25/h1-8H,9-10H2,(H,20,21)(H,24,25)
InChIKeyJUFUDRMNHYETGU-UHFFFAOYSA-N
XLogP2.33
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid (CID 11163427) is 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)nc1.
What is the InChIKey of 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
The InChIKey is JUFUDRMNHYETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-17(11-4-2-1-3-5-11)22-9-13-15(10-22)20-21-16(13)14-7-6-12(8-19-14)18(24)25/h1-8H,9-10H2,(H,20,21)(H,24,25).
What are the key properties of 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid?
6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid has a molecular weight of 334.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 11163427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).