methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

C18H19N3O3 — CID 138050113

IUPACmethyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)/C(C)=C/c1ccc(C)cc1
InChIInChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)8-12(2)17(22)21-10-15-14(9-19-20-15)16(21)18(23)24-3/h4-9,16H,10H2,1-3H3,(H,19,20)/b12-8+
InChIKeySZEWBZOZQXLYHQ-XYOKQWHBSA-N
MW325.37 g/mol
LogP2.38
Rot. Bonds3

About methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate

methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 138050113) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID138050113
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namemethyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)C1c2cn[nH]c2CN1C(=O)/C(C)=C/c1ccc(C)cc1
InChIInChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)8-12(2)17(22)21-10-15-14(9-19-20-15)16(21)18(23)24-3/h4-9,16H,10H2,1-3H3,(H,19,20)/b12-8+
InChIKeySZEWBZOZQXLYHQ-XYOKQWHBSA-N
XLogP2.38
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 138050113) is methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is COC(=O)C1c2cn[nH]c2CN1C(=O)/C(C)=C/c1ccc(C)cc1.
What is the InChIKey of methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is SZEWBZOZQXLYHQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-4-6-13(7-5-11)8-12(2)17(22)21-10-15-14(9-19-20-15)16(21)18(23)24-3/h4-9,16H,10H2,1-3H3,(H,19,20)/b12-8+.
What are the key properties of methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 138050113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).