4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid

C12H12N4O2 — CID 7341289

IUPAC4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid
SMILESNc1c2c(nn1-c1ccc(C(=O)O)cc1)CNC2
InChIInChI=1S/C12H12N4O2/c13-11-9-5-14-6-10(9)15-16(11)8-3-1-7(2-4-8)12(17)18/h1-4,14H,5-6,13H2,(H,17,18)
InChIKeyWSRDZTXUMFAXTJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.76
Rot. Bonds2

About 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid

4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid (PubChem CID 7341289) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid
PubChem CID7341289
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid
SMILESNc1c2c(nn1-c1ccc(C(=O)O)cc1)CNC2
InChIInChI=1S/C12H12N4O2/c13-11-9-5-14-6-10(9)15-16(11)8-3-1-7(2-4-8)12(17)18/h1-4,14H,5-6,13H2,(H,17,18)
InChIKeyWSRDZTXUMFAXTJ-UHFFFAOYSA-N
XLogP0.76
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid?
The IUPAC name of 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid (CID 7341289) is 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid?
The canonical SMILES for 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid is Nc1c2c(nn1-c1ccc(C(=O)O)cc1)CNC2.
What is the InChIKey of 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid?
The InChIKey is WSRDZTXUMFAXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-11-9-5-14-6-10(9)15-16(11)8-3-1-7(2-4-8)12(17)18/h1-4,14H,5-6,13H2,(H,17,18).
What are the key properties of 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid?
4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid has a molecular weight of 244.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)benzoic acid is sourced from PubChem (CID 7341289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).