3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C13H21N7 — CID 123333221

IUPAC3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCNCC1
InChIInChI=1S/C13H21N7/c1-2-3-10-8-13(19-18-10)17-11(14)9-12(15)20-6-4-16-5-7-20/h2-3,8,15-16H,4-7,9H2,1H3,(H3,14,17,18,19)/b3-2-,15-12+
InChIKeyXBCRFUSGGXNEEM-YCCFYQKASA-N
MW275.36 g/mol
LogP0.70
Rot. Bonds4

About 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123333221) has the molecular formula C13H21N7 and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123333221
Molecular FormulaC13H21N7
Molecular Weight275.36 g/mol
Exact Mass275.19
IUPAC Name3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCNCC1
InChIInChI=1S/C13H21N7/c1-2-3-10-8-13(19-18-10)17-11(14)9-12(15)20-6-4-16-5-7-20/h2-3,8,15-16H,4-7,9H2,1H3,(H3,14,17,18,19)/b3-2-,15-12+
InChIKeyXBCRFUSGGXNEEM-YCCFYQKASA-N
XLogP0.70
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
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-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123333221) is 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCNCC1.
What is the InChIKey of 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is XBCRFUSGGXNEEM-YCCFYQKASA-N. The full InChI is InChI=1S/C13H21N7/c1-2-3-10-8-13(19-18-10)17-11(14)9-12(15)20-6-4-16-5-7-20/h2-3,8,15-16H,4-7,9H2,1H3,(H3,14,17,18,19)/b3-2-,15-12+.
What are the key properties of 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 275.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123333221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).