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

C23H20N4O2 — CID 56724295

IUPAC(E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
SMILESCc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccco2)C3)c1
InChIInChI=1S/C23H20N4O2/c1-17-6-4-7-18(14-17)27-23(25-11-2-3-12-25)20-15-26(16-21(20)24-27)22(28)10-9-19-8-5-13-29-19/h2-14H,15-16H2,1H3/b10-9+
InChIKeyJZZKMEUEAQJYPW-MDZDMXLPSA-N
MW384.44 g/mol
LogP4.12
Rot. Bonds4

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

(E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (PubChem CID 56724295) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
PubChem CID56724295
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name(E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
SMILESCc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccco2)C3)c1
InChIInChI=1S/C23H20N4O2/c1-17-6-4-7-18(14-17)27-23(25-11-2-3-12-25)20-15-26(16-21(20)24-27)22(28)10-9-19-8-5-13-29-19/h2-14H,15-16H2,1H3/b10-9+
InChIKeyJZZKMEUEAQJYPW-MDZDMXLPSA-N
XLogP4.12
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (CID 56724295) is (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is Cc1cccc(-n2nc3c(c2-n2cccc2)CN(C(=O)/C=C/c2ccco2)C3)c1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is JZZKMEUEAQJYPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-17-6-4-7-18(14-17)27-23(25-11-2-3-12-25)20-15-26(16-21(20)24-27)22(28)10-9-19-8-5-13-29-19/h2-14H,15-16H2,1H3/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 384.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 56724295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).