N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

C15H14N4O4 — CID 23645984

IUPACN-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N1Cc2[nH]nc(NC(=O)c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C15H14N4O4/c1-8(20)19-5-10-11(6-19)17-18-14(10)16-15(21)9-2-3-12-13(4-9)23-7-22-12/h2-4H,5-7H2,1H3,(H2,16,17,18,21)
InChIKeyCSCKQHQDABTYNP-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.25
Rot. Bonds2

About N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide

N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 23645984) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID23645984
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC NameN-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N1Cc2[nH]nc(NC(=O)c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C15H14N4O4/c1-8(20)19-5-10-11(6-19)17-18-14(10)16-15(21)9-2-3-12-13(4-9)23-7-22-12/h2-4H,5-7H2,1H3,(H2,16,17,18,21)
InChIKeyCSCKQHQDABTYNP-UHFFFAOYSA-N
XLogP1.25
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide (CID 23645984) is N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is CC(=O)N1Cc2[nH]nc(NC(=O)c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CSCKQHQDABTYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-8(20)19-5-10-11(6-19)17-18-14(10)16-15(21)9-2-3-12-13(4-9)23-7-22-12/h2-4H,5-7H2,1H3,(H2,16,17,18,21).
What are the key properties of N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 314.30 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23645984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).