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

C22H23N7O3 — CID 152770774

IUPAC4-[[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
SMILESCC(C)c1c(C=C2C(=O)NN=C2c2cnccn2)[nH]c(CO)c1CCC(=O)n1ccnc1
InChIInChI=1S/C22H23N7O3/c1-13(2)20-14(3-4-19(31)29-8-7-24-12-29)18(11-30)26-16(20)9-15-21(27-28-22(15)32)17-10-23-5-6-25-17/h5-10,12-13,26,30H,3-4,11H2,1-2H3,(H,28,32)
InChIKeySBKXWNASSXIIBX-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.81
Rot. Bonds7

About 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

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 (PubChem CID 152770774) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID152770774
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name4-[[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
SMILESCC(C)c1c(C=C2C(=O)NN=C2c2cnccn2)[nH]c(CO)c1CCC(=O)n1ccnc1
InChIInChI=1S/C22H23N7O3/c1-13(2)20-14(3-4-19(31)29-8-7-24-12-29)18(11-30)26-16(20)9-15-21(27-28-22(15)32)17-10-23-5-6-25-17/h5-10,12-13,26,30H,3-4,11H2,1-2H3,(H,28,32)
InChIKeySBKXWNASSXIIBX-UHFFFAOYSA-N
XLogP1.81
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', '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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1c(C=C2C(=O)NN=C2c2cnccn2)[nH]c(CO)c1CCC(=O)n1ccnc1.
What is the InChIKey of 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?
The InChIKey is SBKXWNASSXIIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-13(2)20-14(3-4-19(31)29-8-7-24-12-29)18(11-30)26-16(20)9-15-21(27-28-22(15)32)17-10-23-5-6-25-17/h5-10,12-13,26,30H,3-4,11H2,1-2H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 433.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152770774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).