2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile

C15H24N4O — CID 83089110

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESCn1cc(C(C#N)NCC2CCCO2)c(C(C)(C)C)n1
InChIInChI=1S/C15H24N4O/c1-15(2,3)14-12(10-19(4)18-14)13(8-16)17-9-11-6-5-7-20-11/h10-11,13,17H,5-7,9H2,1-4H3
InChIKeyZZYWYQYAJJMUHY-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds4

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile (PubChem CID 83089110) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
PubChem CID83089110
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESCn1cc(C(C#N)NCC2CCCO2)c(C(C)(C)C)n1
InChIInChI=1S/C15H24N4O/c1-15(2,3)14-12(10-19(4)18-14)13(8-16)17-9-11-6-5-7-20-11/h10-11,13,17H,5-7,9H2,1-4H3
InChIKeyZZYWYQYAJJMUHY-UHFFFAOYSA-N
XLogP2.05
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(cyclopentylamino)acetonitrile
CID 83089524
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 54887336
2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetonitrile
CID 61005449
2-(5-ethylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 55062169
2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817050
2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61346986
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61006052
2-(4-chloro-3-nitrophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 84817045
1-(1,3-dimethylpyrazol-4-yl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 102803914
1-(1,3-dimethylpyrazol-4-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 102803909
3-ethyl-2-(oxolan-2-ylmethylamino)pentanenitrile
CID 61317504

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile (CID 83089110) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile is Cn1cc(C(C#N)NCC2CCCO2)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The InChIKey is ZZYWYQYAJJMUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-15(2,3)14-12(10-19(4)18-14)13(8-16)17-9-11-6-5-7-20-11/h10-11,13,17H,5-7,9H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile has a molecular weight of 276.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(oxolan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 83089110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).