2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine

C12H20N6 — CID 3050769

IUPAC2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine
SMILESCCn1nc(C)cc1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C12H20N6/c1-6-18-10(7-9(2)17-18)15-11(14-8-13)16-12(3,4)5/h7H,6H2,1-5H3,(H2,14,15,16)
InChIKeyQGEZBHPWDFBQGX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.85
Rot. Bonds2

About 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine

2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine (PubChem CID 3050769) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine
PubChem CID3050769
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine
SMILESCCn1nc(C)cc1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C12H20N6/c1-6-18-10(7-9(2)17-18)15-11(14-8-13)16-12(3,4)5/h7H,6H2,1-5H3,(H2,14,15,16)
InChIKeyQGEZBHPWDFBQGX-UHFFFAOYSA-N
XLogP1.85
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine (CID 3050769) is 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine is CCn1nc(C)cc1N/C(=N/C(C)(C)C)NC#N.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine?
The InChIKey is QGEZBHPWDFBQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-6-18-10(7-9(2)17-18)15-11(14-8-13)16-12(3,4)5/h7H,6H2,1-5H3,(H2,14,15,16).
What are the key properties of 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine?
2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine has a molecular weight of 248.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(2-ethyl-5-methylpyrazol-3-yl)guanidine is sourced from PubChem (CID 3050769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).