3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane

C15H31N4O+ — CID 169215508

IUPAC3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane
SMILESCC.Cn1nc(C(C)(C)C)cc1C(N)=O.[NH3+]C1CCC1
InChIInChI=1S/C9H15N3O.C4H9N.C2H6/c1-9(2,3)7-5-6(8(10)13)12(4)11-7;5-4-2-1-3-4;1-2/h5H,1-4H3,(H2,10,13);4H,1-3,5H2;1-2H3/p+1
InChIKeyAOHLFKLTTJBCQN-UHFFFAOYSA-O
MW283.44 g/mol
LogP1.62
Rot. Bonds1

About 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane

3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane (PubChem CID 169215508) has the molecular formula C15H31N4O+ and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane.

Molecular Properties

Compound Name3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane
PubChem CID169215508
Molecular FormulaC15H31N4O+
Molecular Weight283.44 g/mol
Exact Mass283.25
IUPAC Name3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane
SMILESCC.Cn1nc(C(C)(C)C)cc1C(N)=O.[NH3+]C1CCC1
InChIInChI=1S/C9H15N3O.C4H9N.C2H6/c1-9(2,3)7-5-6(8(10)13)12(4)11-7;5-4-2-1-3-4;1-2/h5H,1-4H3,(H2,10,13);4H,1-3,5H2;1-2H3/p+1
InChIKeyAOHLFKLTTJBCQN-UHFFFAOYSA-O
XLogP1.62
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane?
The IUPAC name of 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane (CID 169215508) is 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane.
What is the SMILES notation for 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane?
The canonical SMILES for 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane is CC.Cn1nc(C(C)(C)C)cc1C(N)=O.[NH3+]C1CCC1.
What is the InChIKey of 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane?
The InChIKey is AOHLFKLTTJBCQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3O.C4H9N.C2H6/c1-9(2,3)7-5-6(8(10)13)12(4)11-7;5-4-2-1-3-4;1-2/h5H,1-4H3,(H2,10,13);4H,1-3,5H2;1-2H3/p+1.
What are the key properties of 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane?
3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane has a molecular weight of 283.44 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpyrazole-5-carboxamide;cyclobutylazanium;ethane is sourced from PubChem (CID 169215508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).