2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine

C13H17N9 — CID 143585165

IUPAC2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine
SMILESCC(n1cccn1)C(N=C(N)N)(n1cccn1)n1cccn1
InChIInChI=1S/C13H17N9/c1-11(20-8-2-5-16-20)13(19-12(14)15,21-9-3-6-17-21)22-10-4-7-18-22/h2-11H,1H3,(H4,14,15,19)
InChIKeyKPHVLJAWTRMWFA-UHFFFAOYSA-N
MW299.34 g/mol
LogP-0.03
Rot. Bonds5

About 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine

2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine (PubChem CID 143585165) has the molecular formula C13H17N9 and a molecular weight of 299.34 g/mol. Its IUPAC name is 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine
PubChem CID143585165
Molecular FormulaC13H17N9
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC Name2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine
SMILESCC(n1cccn1)C(N=C(N)N)(n1cccn1)n1cccn1
InChIInChI=1S/C13H17N9/c1-11(20-8-2-5-16-20)13(19-12(14)15,21-9-3-6-17-21)22-10-4-7-18-22/h2-11H,1H3,(H4,14,15,19)
InChIKeyKPHVLJAWTRMWFA-UHFFFAOYSA-N
XLogP-0.03
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine?
The IUPAC name of 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine (CID 143585165) is 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine is CC(n1cccn1)C(N=C(N)N)(n1cccn1)n1cccn1.
What is the InChIKey of 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine?
The InChIKey is KPHVLJAWTRMWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N9/c1-11(20-8-2-5-16-20)13(19-12(14)15,21-9-3-6-17-21)22-10-4-7-18-22/h2-11H,1H3,(H4,14,15,19).
What are the key properties of 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine?
2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine has a molecular weight of 299.34 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,2-tri(pyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 143585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).