4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C23H19N9O2 — CID 152770785

IUPAC4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2cnccn2)c1CCC(=O)n1ccnc1
InChIInChI=1S/C23H19N9O2/c1-14-15(2-3-20(33)32-9-8-26-13-32)21(18-11-24-4-6-27-18)17(29-14)10-16-22(30-31-23(16)34)19-12-25-5-7-28-19/h4-13,29H,2-3H2,1H3,(H,31,34)
InChIKeySOFHHMJQPNNBAP-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.96
Rot. Bonds6

About 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770785) has the molecular formula C23H19N9O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770785
Molecular FormulaC23H19N9O2
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2cnccn2)c1CCC(=O)n1ccnc1
InChIInChI=1S/C23H19N9O2/c1-14-15(2-3-20(33)32-9-8-26-13-32)21(18-11-24-4-6-27-18)17(29-14)10-16-22(30-31-23(16)34)19-12-25-5-7-28-19/h4-13,29H,2-3H2,1H3,(H,31,34)
InChIKeySOFHHMJQPNNBAP-UHFFFAOYSA-N
XLogP1.96
TPSA143.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one with MolForge

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Related Compounds

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
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
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-[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-[[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
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
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-[[3-cyclohexyl-4-[2-(ethylamino)ethyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 152770565
(4E)-4-[(5-chloro-1H-pyrrol-2-yl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135724328
(4Z)-4-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 135444712
3-pyrazin-2-yl-4-(1H-pyrrol-2-ylmethylidene)-1H-pyrazol-5-one
CID 152768318
4-[3-[[3-cyclopentyl-4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 91453787

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770785) is 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(-c2cnccn2)c1CCC(=O)n1ccnc1.
What is the InChIKey of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is SOFHHMJQPNNBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O2/c1-14-15(2-3-20(33)32-9-8-26-13-32)21(18-11-24-4-6-27-18)17(29-14)10-16-22(30-31-23(16)34)19-12-25-5-7-28-19/h4-13,29H,2-3H2,1H3,(H,31,34).
What are the key properties of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 453.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-pyrazin-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).