1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

C16H27N7O — CID 123894724

IUPAC1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/CCCN2CCOCC2)n[nH]1
InChIInChI=1S/C16H27N7O/c1-2-4-13-11-16(22-21-13)20-15(18)12-14(17)19-5-3-6-23-7-9-24-10-8-23/h2,4,11H,3,5-10,12H2,1H3,(H2,17,19)(H3,18,20,21,22)/b4-2+
InChIKeyLNZOMRGNQMOEIU-DUXPYHPUSA-N
MW333.44 g/mol
LogP0.90
Rot. Bonds8

About 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide

1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (PubChem CID 123894724) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.

Molecular Properties

Compound Name1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
PubChem CID123894724
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
SMILESC/C=C/c1cc(/N=C(\N)C/C(N)=N/CCCN2CCOCC2)n[nH]1
InChIInChI=1S/C16H27N7O/c1-2-4-13-11-16(22-21-13)20-15(18)12-14(17)19-5-3-6-23-7-9-24-10-8-23/h2,4,11H,3,5-10,12H2,1H3,(H2,17,19)(H3,18,20,21,22)/b4-2+
InChIKeyLNZOMRGNQMOEIU-DUXPYHPUSA-N
XLogP0.90
TPSA117.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123856406
3-(4-fluoropiperidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123901834
N-[(1Z)-5,5-dimethyl-3-(morpholin-4-yl)cyclohex-2-en-1-ylidene]-5-methyl-2H-pyrazol-3-amine
CID 121215520
3-imino-3-(4-methylpiperazin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123139855
1-N'-(2-hydroxyethyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide
CID 123148033
3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123175389
3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123208980
3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123232415
3-(3-hydroxyazetidin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123245421
3-(4-ethylpiperazin-1-yl)-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123310452
3-imino-3-piperazin-1-yl-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123333221
3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123379450

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The IUPAC name of 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide (CID 123894724) is 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide.
What is the SMILES notation for 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The canonical SMILES for 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is C/C=C/c1cc(/N=C(\N)C/C(N)=N/CCCN2CCOCC2)n[nH]1.
What is the InChIKey of 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
The InChIKey is LNZOMRGNQMOEIU-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H27N7O/c1-2-4-13-11-16(22-21-13)20-15(18)12-14(17)19-5-3-6-23-7-9-24-10-8-23/h2,4,11H,3,5-10,12H2,1H3,(H2,17,19)(H3,18,20,21,22)/b4-2+.
What are the key properties of 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide?
1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide has a molecular weight of 333.44 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-morpholin-4-ylpropyl)-3-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanediimidamide is sourced from PubChem (CID 123894724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).