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

C14H13N3O3 — CID 11219463

IUPAC4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1
InChIInChI=1S/C14H13N3O3/c1-8(18)17-6-11-12(7-17)15-16-13(11)9-2-4-10(5-3-9)14(19)20/h2-5H,6-7H2,1H3,(H,15,16)(H,19,20)
InChIKeyRPRQTPQYKVVLDS-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.64
Rot. Bonds2

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

4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (PubChem CID 11219463) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
PubChem CID11219463
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1
InChIInChI=1S/C14H13N3O3/c1-8(18)17-6-11-12(7-17)15-16-13(11)9-2-4-10(5-3-9)14(19)20/h2-5H,6-7H2,1H3,(H,15,16)(H,19,20)
InChIKeyRPRQTPQYKVVLDS-UHFFFAOYSA-N
XLogP1.64
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (CID 11219463) is 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is CC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1.
What is the InChIKey of 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The InChIKey is RPRQTPQYKVVLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8(18)17-6-11-12(7-17)15-16-13(11)9-2-4-10(5-3-9)14(19)20/h2-5H,6-7H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is sourced from PubChem (CID 11219463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).