2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile

C19H37N5O — CID 159225101

IUPAC2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)C#N.CC(C)(C)CN.Cc1nn(C(C)(C)C)c(N)c1C
InChIInChI=1S/C9H17N3.C5H7NO.C5H13N/c1-6-7(2)11-12(8(6)10)9(3,4)5;1-4(3-6)5(2)7;1-5(2,3)4-6/h10H2,1-5H3;4H,1-2H3;4,6H2,1-3H3
InChIKeyKSEKUVLYDZZAIP-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.56
Rot. Bonds1

About 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile

2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile (PubChem CID 159225101) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile
PubChem CID159225101
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)C#N.CC(C)(C)CN.Cc1nn(C(C)(C)C)c(N)c1C
InChIInChI=1S/C9H17N3.C5H7NO.C5H13N/c1-6-7(2)11-12(8(6)10)9(3,4)5;1-4(3-6)5(2)7;1-5(2,3)4-6/h10H2,1-5H3;4H,1-2H3;4,6H2,1-3H3
InChIKeyKSEKUVLYDZZAIP-UHFFFAOYSA-N
XLogP3.56
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.56
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-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile (CID 159225101) is 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile is CC(=O)C(C)C#N.CC(C)(C)CN.Cc1nn(C(C)(C)C)c(N)c1C.
What is the InChIKey of 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile?
The InChIKey is KSEKUVLYDZZAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.C5H7NO.C5H13N/c1-6-7(2)11-12(8(6)10)9(3,4)5;1-4(3-6)5(2)7;1-5(2,3)4-6/h10H2,1-5H3;4H,1-2H3;4,6H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile?
2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile has a molecular weight of 351.54 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dimethylpyrazol-3-amine;2,2-dimethylpropan-1-amine;2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 159225101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).