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

C22H23N7O — CID 152770877

IUPAC4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccccn1
InChIInChI=1S/C22H23N7O/c1-3-23-9-7-15-14(2)27-18(20(15)17-6-4-5-8-25-17)12-16-21(28-29-22(16)30)19-13-24-10-11-26-19/h4-6,8,10-13,23,27H,3,7,9H2,1-2H3,(H,29,30)
InChIKeyLIUIFWUGCXCTAD-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.24
Rot. Bonds7

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

4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770877) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770877
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccccn1
InChIInChI=1S/C22H23N7O/c1-3-23-9-7-15-14(2)27-18(20(15)17-6-4-5-8-25-17)12-16-21(28-29-22(16)30)19-13-24-10-11-26-19/h4-6,8,10-13,23,27H,3,7,9H2,1-2H3,(H,29,30)
InChIKeyLIUIFWUGCXCTAD-UHFFFAOYSA-N
XLogP2.24
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.24
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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Related Compounds

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
4-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770565
4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770847
4-[[4-[(cyclopropylamino)methyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770848
4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152771043
(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135724328
N-[2-(dimethylamino)ethyl]-2,4-dimethyl-5-[(E)-(5-oxo-3-pyrazin-2-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 135724335
4-[[4-(2-anilinoethyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 152770439
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
4-[[3-cyclopentyl-4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770783
3-pyridin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 139942560
4-[[5-(hydroxymethyl)-4-(3-imidazol-1-yl-3-oxopropyl)-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770774

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770877) is 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is CCNCCc1c(C)[nH]c(C=C2C(=O)NN=C2c2cnccn2)c1-c1ccccn1.
What is the InChIKey of 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is LIUIFWUGCXCTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-3-23-9-7-15-14(2)27-18(20(15)17-6-4-5-8-25-17)12-16-21(28-29-22(16)30)19-13-24-10-11-26-19/h4-6,8,10-13,23,27H,3,7,9H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 401.47 g/mol, XLogP of 2.24, 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]-5-methyl-3-pyridin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).