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

C15H15N3O3 — CID 11449000

IUPAC4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESCCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1
InChIInChI=1S/C15H15N3O3/c1-2-13(19)18-7-11-12(8-18)16-17-14(11)9-3-5-10(6-4-9)15(20)21/h3-6H,2,7-8H2,1H3,(H,16,17)(H,20,21)
InChIKeyKCZBPGDKWWUPLZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.03
Rot. Bonds3

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

4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (PubChem CID 11449000) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
PubChem CID11449000
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESCCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1
InChIInChI=1S/C15H15N3O3/c1-2-13(19)18-7-11-12(8-18)16-17-14(11)9-3-5-10(6-4-9)15(20)21/h3-6H,2,7-8H2,1H3,(H,16,17)(H,20,21)
InChIKeyKCZBPGDKWWUPLZ-UHFFFAOYSA-N
XLogP2.03
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (CID 11449000) is 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1.
What is the InChIKey of 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The InChIKey is KCZBPGDKWWUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-13(19)18-7-11-12(8-18)16-17-14(11)9-3-5-10(6-4-9)15(20)21/h3-6H,2,7-8H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is sourced from PubChem (CID 11449000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).