4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C21H22N6O2 — CID 152770872

IUPAC4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccco1
InChIInChI=1S/C21H22N6O2/c1-3-22-7-6-14-13(2)25-16(19(14)18-5-4-10-29-18)11-15-20(26-27-21(15)28)17-12-23-8-9-24-17/h4-5,8-12,22,25H,3,6-7H2,1-2H3,(H,27,28)
InChIKeyCGZOUYJOOFPEHB-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.44
Rot. Bonds7

About 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770872) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770872
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccco1
InChIInChI=1S/C21H22N6O2/c1-3-22-7-6-14-13(2)25-16(19(14)18-5-4-10-29-18)11-15-20(26-27-21(15)28)17-12-23-8-9-24-17/h4-5,8-12,22,25H,3,6-7H2,1-2H3,(H,27,28)
InChIKeyCGZOUYJOOFPEHB-UHFFFAOYSA-N
XLogP2.44
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770872) is 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccco1.
What is the InChIKey of 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is CGZOUYJOOFPEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-22-7-6-14-13(2)25-16(19(14)18-5-4-10-29-18)11-15-20(26-27-21(15)28)17-12-23-8-9-24-17/h4-5,8-12,22,25H,3,6-7H2,1-2H3,(H,27,28).
What are the key properties of 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 390.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(ethylamino)ethyl]-3-(furan-2-yl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).