2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide

C12H20BrN3O — CID 114328057

IUPAC2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)C(C)(C)Br
InChIInChI=1S/C12H20BrN3O/c1-7(2)16-9(4)10(8(3)15-16)14-11(17)12(5,6)13/h7H,1-6H3,(H,14,17)
InChIKeyYWYZWLKVJZTNNZ-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.19
Rot. Bonds3

About 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide

2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide (PubChem CID 114328057) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide
PubChem CID114328057
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide
SMILESCc1nn(C(C)C)c(C)c1NC(=O)C(C)(C)Br
InChIInChI=1S/C12H20BrN3O/c1-7(2)16-9(4)10(8(3)15-16)14-11(17)12(5,6)13/h7H,1-6H3,(H,14,17)
InChIKeyYWYZWLKVJZTNNZ-UHFFFAOYSA-N
XLogP3.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-ethylbutanamide
CID 79809789
2-amino-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpentanamide
CID 54863689
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 71878927
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)cyclopropanecarboxamide
CID 61215930
5-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylbenzamide
CID 65307383
3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]-2-methylbutan-2-ol
CID 65337677
5-chloro-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625914
4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid
CID 65347629
2-amino-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pentanamide
CID 54863652
4-tert-butyl-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2,6-dimethylbenzenesulfonamide
CID 55900859
3-amino-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]-4-oxobutanoic acid
CID 64895716
2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-4-methylfuro[3,2-b]pyrrole-5-carboxamide
CID 91958685

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide?
The IUPAC name of 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide (CID 114328057) is 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide is Cc1nn(C(C)C)c(C)c1NC(=O)C(C)(C)Br.
What is the InChIKey of 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide?
The InChIKey is YWYZWLKVJZTNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-7(2)16-9(4)10(8(3)15-16)14-11(17)12(5,6)13/h7H,1-6H3,(H,14,17).
What are the key properties of 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide?
2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide has a molecular weight of 302.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-methylpropanamide is sourced from PubChem (CID 114328057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).