3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide

C16H27N7O — CID 123239107

IUPAC3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide
SMILESN/C(C/C(N)=N/c1cc(C2CC2)[nH]n1)=N\CCCN1CCOCC1
InChIInChI=1S/C16H27N7O/c17-14(19-4-1-5-23-6-8-24-9-7-23)11-15(18)20-16-10-13(21-22-16)12-2-3-12/h10,12H,1-9,11H2,(H2,17,19)(H3,18,20,21,22)
InChIKeyWIYHULLQYYXJOC-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.75
Rot. Bonds8

About 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide

3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide (PubChem CID 123239107) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide.

Molecular Properties

Compound Name3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide
PubChem CID123239107
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide
SMILESN/C(C/C(N)=N/c1cc(C2CC2)[nH]n1)=N\CCCN1CCOCC1
InChIInChI=1S/C16H27N7O/c17-14(19-4-1-5-23-6-8-24-9-7-23)11-15(18)20-16-10-13(21-22-16)12-2-3-12/h10,12H,1-9,11H2,(H2,17,19)(H3,18,20,21,22)
InChIKeyWIYHULLQYYXJOC-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
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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Frequently Asked Questions

What is the IUPAC name of 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide?
The IUPAC name of 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide (CID 123239107) is 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide.
What is the SMILES notation for 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide?
The canonical SMILES for 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide is N/C(C/C(N)=N/c1cc(C2CC2)[nH]n1)=N\CCCN1CCOCC1.
What is the InChIKey of 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide?
The InChIKey is WIYHULLQYYXJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c17-14(19-4-1-5-23-6-8-24-9-7-23)11-15(18)20-16-10-13(21-22-16)12-2-3-12/h10,12H,1-9,11H2,(H2,17,19)(H3,18,20,21,22).
What are the key properties of 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide?
3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide has a molecular weight of 333.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N'-(3-morpholin-4-ylpropyl)propanediimidamide is sourced from PubChem (CID 123239107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).