1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine

C9H15N7O — CID 57182748

IUPAC1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H15N7O/c1-11-9(14-6-10)13-3-2-12-5-7-4-8(17)16-15-7/h4,12H,2-3,5H2,1H3,(H2,11,13,14)(H2,15,16,17)
InChIKeyLUDCBMOOSXYQIT-UHFFFAOYSA-N
MW237.27 g/mol
LogP-1.56
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine

1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine (PubChem CID 57182748) has the molecular formula C9H15N7O and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine
PubChem CID57182748
Molecular FormulaC9H15N7O
Molecular Weight237.27 g/mol
Exact Mass237.13
IUPAC Name1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCNCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H15N7O/c1-11-9(14-6-10)13-3-2-12-5-7-4-8(17)16-15-7/h4,12H,2-3,5H2,1H3,(H2,11,13,14)(H2,15,16,17)
InChIKeyLUDCBMOOSXYQIT-UHFFFAOYSA-N
XLogP-1.56
TPSA120.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine (CID 57182748) is 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine is C/N=C(\NC#N)NCCNCc1cc(=O)[nH][nH]1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine?
The InChIKey is LUDCBMOOSXYQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7O/c1-11-9(14-6-10)13-3-2-12-5-7-4-8(17)16-15-7/h4,12H,2-3,5H2,1H3,(H2,11,13,14)(H2,15,16,17).
What are the key properties of 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine has a molecular weight of 237.27 g/mol, XLogP of -1.56, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[(5-oxo-1,2-dihydropyrazol-3-yl)methylamino]ethyl]guanidine is sourced from PubChem (CID 57182748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).