2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile

C20H37N5O — CID 161241835

IUPAC2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile
SMILESC.CC(=O)C(C)C#N.Cc1nn(C2CCC2)c(N)c1C.NCC1CCC1
InChIInChI=1S/C9H15N3.C5H7NO.C5H11N.CH4/c1-6-7(2)11-12(9(6)10)8-4-3-5-8;1-4(3-6)5(2)7;6-4-5-2-1-3-5;/h8H,3-5,10H2,1-2H3;4H,1-2H3;5H,1-4,6H2;1H4
InChIKeyVACOOUUWKLWLTL-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.92
Rot. Bonds3

About 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile

2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile (PubChem CID 161241835) has the molecular formula C20H37N5O and a molecular weight of 363.55 g/mol. Its IUPAC name is 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile
PubChem CID161241835
Molecular FormulaC20H37N5O
Molecular Weight363.55 g/mol
Exact Mass363.30
IUPAC Name2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile
SMILESC.CC(=O)C(C)C#N.Cc1nn(C2CCC2)c(N)c1C.NCC1CCC1
InChIInChI=1S/C9H15N3.C5H7NO.C5H11N.CH4/c1-6-7(2)11-12(9(6)10)8-4-3-5-8;1-4(3-6)5(2)7;6-4-5-2-1-3-5;/h8H,3-5,10H2,1-2H3;4H,1-2H3;5H,1-4,6H2;1H4
InChIKeyVACOOUUWKLWLTL-UHFFFAOYSA-N
XLogP3.92
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile (CID 161241835) is 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile is C.CC(=O)C(C)C#N.Cc1nn(C2CCC2)c(N)c1C.NCC1CCC1.
What is the InChIKey of 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile?
The InChIKey is VACOOUUWKLWLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.C5H7NO.C5H11N.CH4/c1-6-7(2)11-12(9(6)10)8-4-3-5-8;1-4(3-6)5(2)7;6-4-5-2-1-3-5;/h8H,3-5,10H2,1-2H3;4H,1-2H3;5H,1-4,6H2;1H4.
What are the key properties of 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile?
2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile has a molecular weight of 363.55 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4,5-dimethylpyrazol-3-amine;cyclobutylmethanamine;methane;2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 161241835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).