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

C12H11N3O2 — CID 105486390

IUPAC3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2CNC3)c1
InChIInChI=1S/C12H11N3O2/c16-12(17)8-2-1-3-10(4-8)15-11-7-13-5-9(11)6-14-15/h1-4,6,13H,5,7H2,(H,16,17)
InChIKeyWVDUXDUKDBMNDO-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.17
Rot. Bonds2

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

3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid (PubChem CID 105486390) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid
PubChem CID105486390
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2CNC3)c1
InChIInChI=1S/C12H11N3O2/c16-12(17)8-2-1-3-10(4-8)15-11-7-13-5-9(11)6-14-15/h1-4,6,13H,5,7H2,(H,16,17)
InChIKeyWVDUXDUKDBMNDO-UHFFFAOYSA-N
XLogP1.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)benzoic acid
CID 82586390
3-(4,5-dihydrobenzo[e]indazol-3-yl)benzoic acid
CID 58156756
1-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 82586425
3-(4,5-dibromo-6-oxopyridazin-1-yl)benzoic acid
CID 59574157
3-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)aniline
CID 105467862
3-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
CID 84818535
3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
CID 6309650
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 16776531
3-(5-iodoindazol-1-yl)benzoic acid
CID 57432097
3-(4-fluoropyrazol-1-yl)benzoic acid
CID 135296191
3-(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82587357

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid (CID 105486390) is 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid is O=C(O)c1cccc(-n2ncc3c2CNC3)c1.
What is the InChIKey of 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid?
The InChIKey is WVDUXDUKDBMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12(17)8-2-1-3-10(4-8)15-11-7-13-5-9(11)6-14-15/h1-4,6,13H,5,7H2,(H,16,17).
What are the key properties of 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid?
3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 105486390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).