3,4-ditert-butyl-5-isocyano-1-methylpyrazole

C13H21N3 — CID 164761899

IUPAC3,4-ditert-butyl-5-isocyano-1-methylpyrazole
SMILES[C-]#[N+]c1c(C(C)(C)C)c(C(C)(C)C)nn1C
InChIInChI=1S/C13H21N3/c1-12(2,3)9-10(13(4,5)6)15-16(8)11(9)14-7/h1-6,8H3
InChIKeySDBMWMKIPWXGFY-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.57
Rot. Bonds

About 3,4-ditert-butyl-5-isocyano-1-methylpyrazole

3,4-ditert-butyl-5-isocyano-1-methylpyrazole (PubChem CID 164761899) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,4-ditert-butyl-5-isocyano-1-methylpyrazole.

Molecular Properties

Compound Name3,4-ditert-butyl-5-isocyano-1-methylpyrazole
PubChem CID164761899
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name3,4-ditert-butyl-5-isocyano-1-methylpyrazole
SMILES[C-]#[N+]c1c(C(C)(C)C)c(C(C)(C)C)nn1C
InChIInChI=1S/C13H21N3/c1-12(2,3)9-10(13(4,5)6)15-16(8)11(9)14-7/h1-6,8H3
InChIKeySDBMWMKIPWXGFY-UHFFFAOYSA-N
XLogP3.57
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-iodo-1,4-dimethylpyrazole
CID 146379445
5-bromo-3-tert-butyl-4-chloro-1-methylpyrazole
CID 146943793
3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
3-tert-butyl-1-methylindazol-7-ol
CID 105456470
2,3-ditert-butylpyrazolo[1,5-a]pyrimidine
CID 71288912
2,3-ditert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 164761854
3-tert-butyl-4-fluoro-1,5-dimethylindazole
CID 126608557
4,5-ditert-butyl-3-fluoro-1-methylpyrazole
CID 176827799
3-tert-butyl-4-fluoro-1,6-dimethylindazole
CID 167564544
5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
CID 83908379
5-bromo-4-tert-butyl-3-chloro-1-methylpyrazole
CID 153449602
3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-5-isocyano-1-methylpyrazole?
The IUPAC name of 3,4-ditert-butyl-5-isocyano-1-methylpyrazole (CID 164761899) is 3,4-ditert-butyl-5-isocyano-1-methylpyrazole.
What is the SMILES notation for 3,4-ditert-butyl-5-isocyano-1-methylpyrazole?
The canonical SMILES for 3,4-ditert-butyl-5-isocyano-1-methylpyrazole is [C-]#[N+]c1c(C(C)(C)C)c(C(C)(C)C)nn1C.
What is the InChIKey of 3,4-ditert-butyl-5-isocyano-1-methylpyrazole?
The InChIKey is SDBMWMKIPWXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-12(2,3)9-10(13(4,5)6)15-16(8)11(9)14-7/h1-6,8H3.
What are the key properties of 3,4-ditert-butyl-5-isocyano-1-methylpyrazole?
3,4-ditert-butyl-5-isocyano-1-methylpyrazole has a molecular weight of 219.33 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-5-isocyano-1-methylpyrazole is sourced from PubChem (CID 164761899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).