3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C15H16N4O — CID 130431037

IUPAC3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCCc1ccc(OC)c(-c2n[nH]c3c2CN(C#N)C3)c1
InChIInChI=1S/C15H16N4O/c1-3-10-4-5-14(20-2)11(6-10)15-12-7-19(9-16)8-13(12)17-18-15/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyRUKUSKRNNYQAND-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.44
Rot. Bonds3

About 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431037) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431037
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCCc1ccc(OC)c(-c2n[nH]c3c2CN(C#N)C3)c1
InChIInChI=1S/C15H16N4O/c1-3-10-4-5-14(20-2)11(6-10)15-12-7-19(9-16)8-13(12)17-18-15/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyRUKUSKRNNYQAND-UHFFFAOYSA-N
XLogP2.44
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431037) is 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is CCc1ccc(OC)c(-c2n[nH]c3c2CN(C#N)C3)c1.
What is the InChIKey of 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is RUKUSKRNNYQAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-10-4-5-14(20-2)11(6-10)15-12-7-19(9-16)8-13(12)17-18-15/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).