1-tert-butyl-N,5-diethylpyrazole-4-carboxamide

C12H21N3O — CID 42669810

IUPAC1-tert-butyl-N,5-diethylpyrazole-4-carboxamide
SMILESCCNC(=O)c1cnn(C(C)(C)C)c1CC
InChIInChI=1S/C12H21N3O/c1-6-10-9(11(16)13-7-2)8-14-15(10)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyMNGPUGKNTIUKII-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.95
Rot. Bonds3

About 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide

1-tert-butyl-N,5-diethylpyrazole-4-carboxamide (PubChem CID 42669810) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N,5-diethylpyrazole-4-carboxamide
PubChem CID42669810
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-tert-butyl-N,5-diethylpyrazole-4-carboxamide
SMILESCCNC(=O)c1cnn(C(C)(C)C)c1CC
InChIInChI=1S/C12H21N3O/c1-6-10-9(11(16)13-7-2)8-14-15(10)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKeyMNGPUGKNTIUKII-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide (CID 42669810) is 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide is CCNC(=O)c1cnn(C(C)(C)C)c1CC.
What is the InChIKey of 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide?
The InChIKey is MNGPUGKNTIUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-6-10-9(11(16)13-7-2)8-14-15(10)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16).
What are the key properties of 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide?
1-tert-butyl-N,5-diethylpyrazole-4-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N,5-diethylpyrazole-4-carboxamide is sourced from PubChem (CID 42669810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).