(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one

C21H22N4O — CID 90502117

IUPAC(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1Cc2nn(-c3ccc(C)cc3C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H22N4O/c1-4-7-20(26)24-13-17-18(14-24)22-25(21(17)23-10-5-6-11-23)19-9-8-15(2)12-16(19)3/h4-12H,13-14H2,1-3H3/b7-4+
InChIKeyYFMHVTHBNYNRQB-QPJJXVBHSA-N
MW346.43 g/mol
LogP3.70
Rot. Bonds3

About (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one

(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one (PubChem CID 90502117) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one
PubChem CID90502117
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1Cc2nn(-c3ccc(C)cc3C)c(-n3cccc3)c2C1
InChIInChI=1S/C21H22N4O/c1-4-7-20(26)24-13-17-18(14-24)22-25(21(17)23-10-5-6-11-23)19-9-8-15(2)12-16(19)3/h4-12H,13-14H2,1-3H3/b7-4+
InChIKeyYFMHVTHBNYNRQB-QPJJXVBHSA-N
XLogP3.70
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501861
2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90502180
2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
CID 90501543
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 90501627
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
(5-bromofuran-2-yl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501793
1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
CID 90501787

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one (CID 90502117) is (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one is C/C=C/C(=O)N1Cc2nn(-c3ccc(C)cc3C)c(-n3cccc3)c2C1.
What is the InChIKey of (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one?
The InChIKey is YFMHVTHBNYNRQB-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H22N4O/c1-4-7-20(26)24-13-17-18(14-24)22-25(21(17)23-10-5-6-11-23)19-9-8-15(2)12-16(19)3/h4-12H,13-14H2,1-3H3/b7-4+.
What are the key properties of (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one?
(E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]but-2-en-1-one is sourced from PubChem (CID 90502117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).