3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C15H23N7O — CID 123370443

IUPAC3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC)C(=O)C1
InChIInChI=1S/C15H23N7O/c1-3-5-11-8-14(20-19-11)18-12(16)9-13(17)22-7-6-21(4-2)15(23)10-22/h3,5,8,17H,4,6-7,9-10H2,1-2H3,(H3,16,18,19,20)/b5-3+,17-13+
InChIKeyZOEZGIJLKOGANY-FVTXEJFHSA-N
MW317.40 g/mol
LogP0.96
Rot. Bonds5

About 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123370443) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123370443
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC)C(=O)C1
InChIInChI=1S/C15H23N7O/c1-3-5-11-8-14(20-19-11)18-12(16)9-13(17)22-7-6-21(4-2)15(23)10-22/h3,5,8,17H,4,6-7,9-10H2,1-2H3,(H3,16,18,19,20)/b5-3+,17-13+
InChIKeyZOEZGIJLKOGANY-FVTXEJFHSA-N
XLogP0.96
TPSA114.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123370443) is 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C/C)[nH]n1)N1CCN(CC)C(=O)C1.
What is the InChIKey of 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is ZOEZGIJLKOGANY-FVTXEJFHSA-N. The full InChI is InChI=1S/C15H23N7O/c1-3-5-11-8-14(20-19-11)18-12(16)9-13(17)22-7-6-21(4-2)15(23)10-22/h3,5,8,17H,4,6-7,9-10H2,1-2H3,(H3,16,18,19,20)/b5-3+,17-13+.
What are the key properties of 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 317.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-oxopiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123370443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).