N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide

C11H17F2N3O — CID 58044457

IUPACN-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC(F)(F)C(C)(C)C
InChIInChI=1S/C11H17F2N3O/c1-10(2,3)11(12,13)7-14-9(17)8-5-6-15-16(8)4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyLPQMCOOWTQBKJS-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.83
Rot. Bonds3

About N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide

N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide (PubChem CID 58044457) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide
PubChem CID58044457
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC NameN-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCC(F)(F)C(C)(C)C
InChIInChI=1S/C11H17F2N3O/c1-10(2,3)11(12,13)7-14-9(17)8-5-6-15-16(8)4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyLPQMCOOWTQBKJS-UHFFFAOYSA-N
XLogP1.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide (CID 58044457) is N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCC(F)(F)C(C)(C)C.
What is the InChIKey of N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide?
The InChIKey is LPQMCOOWTQBKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O/c1-10(2,3)11(12,13)7-14-9(17)8-5-6-15-16(8)4/h5-6H,7H2,1-4H3,(H,14,17).
What are the key properties of N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide?
N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide has a molecular weight of 245.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3,3-dimethylbutyl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 58044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).