4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide

C12H20BrN3O — CID 17020582

IUPAC4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(C)C(C)(C)C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-7-9(13)10(16(6)15-7)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17)
InChIKeyNKKNMNAGRWILNV-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.66
Rot. Bonds2

About 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide

4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 17020582) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID17020582
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(C)C(C)(C)C)c1Br
InChIInChI=1S/C12H20BrN3O/c1-7-9(13)10(16(6)15-7)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17)
InChIKeyNKKNMNAGRWILNV-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide (CID 17020582) is 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(C)C(C)(C)C)c1Br.
What is the InChIKey of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is NKKNMNAGRWILNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-7-9(13)10(16(6)15-7)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17).
What are the key properties of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide?
4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 17020582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).