5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile

C9H14N4 — CID 899884

IUPAC5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C9H14N4/c1-6-7(5-10)8(11)13(12-6)9(2,3)4/h11H2,1-4H3
InChIKeyGKBHVBJQBYKUHL-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.40
Rot. Bonds

About 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile (PubChem CID 899884) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile
PubChem CID899884
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(C(C)(C)C)c(N)c1C#N
InChIInChI=1S/C9H14N4/c1-6-7(5-10)8(11)13(12-6)9(2,3)4/h11H2,1-4H3
InChIKeyGKBHVBJQBYKUHL-UHFFFAOYSA-N
XLogP1.40
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(5-amino-3-methylpyrazol-1-yl)but-2-enenitrile
CID 854933
5-amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 219870
2,4,5-trimethyl-2,3-dihydro-1H-pyrazol-3-imine
CID 4737030
3-amino-1,5-dimethyl-1H-pyrazole-4-carbonitrile
CID 22222305
3-Amino-1-methylpyrazole-4,5-dicarbonitrile
CID 5231924
5-Amino-1-methylpyrazole-3,4-dicarbonitrile
CID 21724028
5-Amino-1-cyclohexyl-3-methyl-1H-pyrazole-4-carbonitrile
CID 799242
5-hydrazinyl-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 63758871
5-Amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 18993710
5-Amino-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 22079581
5-Amino-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 85701622
5-Amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100762268

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile (CID 899884) is 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile is Cc1nn(C(C)(C)C)c(N)c1C#N.
What is the InChIKey of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile?
The InChIKey is GKBHVBJQBYKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-6-7(5-10)8(11)13(12-6)9(2,3)4/h11H2,1-4H3.
What are the key properties of 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 899884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).