tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate

C12H21N5O2 — CID 170063713

IUPACtert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate
SMILESC/N=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N5O2/c1-8-7-9(15-10(13-5)14-6)17(16-8)11(18)19-12(2,3)4/h7H,1-6H3,(H2,13,14,15)
InChIKeyWDOTWYFVGYFYDT-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate

tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate (PubChem CID 170063713) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate
PubChem CID170063713
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Nametert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate
SMILESC/N=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N5O2/c1-8-7-9(15-10(13-5)14-6)17(16-8)11(18)19-12(2,3)4/h7H,1-6H3,(H2,13,14,15)
InChIKeyWDOTWYFVGYFYDT-UHFFFAOYSA-N
XLogP1.59
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate (CID 170063713) is tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate is C/N=C(\NC)Nc1cc(C)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate?
The InChIKey is WDOTWYFVGYFYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8-7-9(15-10(13-5)14-6)17(16-8)11(18)19-12(2,3)4/h7H,1-6H3,(H2,13,14,15).
What are the key properties of tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate?
tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(N,N'-dimethylcarbamimidoyl)amino]-3-methylpyrazole-1-carboxylate is sourced from PubChem (CID 170063713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).