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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Related Compounds

N,N-diethyl-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
CID 16190014
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190183
1-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine
CID 16190765
5-Ethyl-3-(4-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44384178
US11306096, Example 48
CID 130431085
US11352339, Example 30
CID 130454439
1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine
CID 16188138
N-[2-methoxy-5-(1H-pyrazol-3-yl)benzyl]cyclopentanamine
CID 39841026
(Z)-3-(dimethylamino)-2-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-enenitrile
CID 72375102
rel-(1S,6R)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane dihydrochloride
CID 50976245
US11306096, Example 40
CID 130431112
1-[(4-methoxyphenyl)methyl]-4-[(5-methyl-4-phenyl-1H-pyrazol-3-yl)methyl]piperazine
CID 21478839

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).