1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

C11H21N5 — CID 110967228

IUPAC1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCn1cccn1)NC(C)(C)C
InChIInChI=1S/C11H21N5/c1-11(2,3)15-10(12-4)13-7-9-16-8-5-6-14-16/h5-6,8H,7,9H2,1-4H3,(H2,12,13,15)
InChIKeyMTOALRDXGPSXQO-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.85
Rot. Bonds3

About 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine

1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 110967228) has the molecular formula C11H21N5 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
PubChem CID110967228
Molecular FormulaC11H21N5
Molecular Weight223.32 g/mol
Exact Mass223.18
IUPAC Name1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
SMILESC/N=C(/NCCn1cccn1)NC(C)(C)C
InChIInChI=1S/C11H21N5/c1-11(2,3)15-10(12-4)13-7-9-16-8-5-6-14-16/h5-6,8H,7,9H2,1-4H3,(H2,12,13,15)
InChIKeyMTOALRDXGPSXQO-UHFFFAOYSA-N
XLogP0.85
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
tert-butyl N-[2-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111883489
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111710027
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111594815
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111360795
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111887269
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
1-(2-cyclopropylethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111604825
1-tert-butyl-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110967020
tert-butyl 3-[[N'-methyl-N-(2-pyrazol-1-ylethyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466808
tert-butyl N-[3-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887268

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine (CID 110967228) is 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is C/N=C(/NCCn1cccn1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is MTOALRDXGPSXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5/c1-11(2,3)15-10(12-4)13-7-9-16-8-5-6-14-16/h5-6,8H,7,9H2,1-4H3,(H2,12,13,15).
What are the key properties of 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine?
1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 223.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 110967228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).