3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C16H27N7O — CID 123703333

IUPAC3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-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(CCOC)CC1
InChIInChI=1S/C16H27N7O/c1-3-4-13-11-16(21-20-13)19-14(17)12-15(18)23-7-5-22(6-8-23)9-10-24-2/h3-4,11,18H,5-10,12H2,1-2H3,(H3,17,19,20,21)/b4-3+,18-15+
InChIKeyADJXOSXICPUKQR-CDBKEYFJSA-N
MW333.44 g/mol
LogP1.06
Rot. Bonds7

About 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123703333) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123703333
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-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(CCOC)CC1
InChIInChI=1S/C16H27N7O/c1-3-4-13-11-16(21-20-13)19-14(17)12-15(18)23-7-5-22(6-8-23)9-10-24-2/h3-4,11,18H,5-10,12H2,1-2H3,(H3,17,19,20,21)/b4-3+,18-15+
InChIKeyADJXOSXICPUKQR-CDBKEYFJSA-N
XLogP1.06
TPSA106.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123703333) is 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-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(CCOC)CC1.
What is the InChIKey of 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is ADJXOSXICPUKQR-CDBKEYFJSA-N. The full InChI is InChI=1S/C16H27N7O/c1-3-4-13-11-16(21-20-13)19-14(17)12-15(18)23-7-5-22(6-8-23)9-10-24-2/h3-4,11,18H,5-10,12H2,1-2H3,(H3,17,19,20,21)/b4-3+,18-15+.
What are the key properties of 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 333.44 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).