3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C16H18N4O — CID 130431046

IUPAC3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C(C)C)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C16H18N4O/c1-10(2)11-4-5-15(21-3)12(6-11)16-13-7-20(9-17)8-14(13)18-19-16/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyDDTMXFGNQVGMKO-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.01
Rot. Bonds3

About 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431046) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431046
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C(C)C)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C16H18N4O/c1-10(2)11-4-5-15(21-3)12(6-11)16-13-7-20(9-17)8-14(13)18-19-16/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyDDTMXFGNQVGMKO-UHFFFAOYSA-N
XLogP3.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.01
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-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431046) is 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is COc1ccc(C(C)C)cc1-c1n[nH]c2c1CN(C#N)C2.
What is the InChIKey of 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is DDTMXFGNQVGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)11-4-5-15(21-3)12(6-11)16-13-7-20(9-17)8-14(13)18-19-16/h4-6,10H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-propan-2-ylphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).