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

C23H30N6O — CID 152770565

IUPAC4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1C1CCCCC1
InChIInChI=1S/C23H30N6O/c1-3-24-10-9-17-15(2)27-19(21(17)16-7-5-4-6-8-16)13-18-22(28-29-23(18)30)20-14-25-11-12-26-20/h11-14,16,24,27H,3-10H2,1-2H3,(H,29,30)
InChIKeyVXEAZAHGXBEZFO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.23
Rot. Bonds7

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

4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770565) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770565
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1C1CCCCC1
InChIInChI=1S/C23H30N6O/c1-3-24-10-9-17-15(2)27-19(21(17)16-7-5-4-6-8-16)13-18-22(28-29-23(18)30)20-14-25-11-12-26-20/h11-14,16,24,27H,3-10H2,1-2H3,(H,29,30)
InChIKeyVXEAZAHGXBEZFO-UHFFFAOYSA-N
XLogP3.23
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770565) is 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-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)c1C1CCCCC1.
What is the InChIKey of 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is VXEAZAHGXBEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-24-10-9-17-15(2)27-19(21(17)16-7-5-4-6-8-16)13-18-22(28-29-23(18)30)20-14-25-11-12-26-20/h11-14,16,24,27H,3-10H2,1-2H3,(H,29,30).
What are the key properties of 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 406.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).