N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide

C12H20BrN3O — CID 106168814

IUPACN-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCCC(C)(CCBr)NC(=O)c1cn(C)nc1C
InChIInChI=1S/C12H20BrN3O/c1-5-12(3,6-7-13)14-11(17)10-8-16(4)15-9(10)2/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyVGCCBQTUIAYSPL-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.41
Rot. Bonds5

About N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide

N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 106168814) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID106168814
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCCC(C)(CCBr)NC(=O)c1cn(C)nc1C
InChIInChI=1S/C12H20BrN3O/c1-5-12(3,6-7-13)14-11(17)10-8-16(4)15-9(10)2/h8H,5-7H2,1-4H3,(H,14,17)
InChIKeyVGCCBQTUIAYSPL-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.41
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

N-(1-chloro-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168062
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
N-(1,3-dibromo-2-methylpropan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811344
N-[3-(aminomethyl)pentan-3-yl]-1,3-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119568953
4-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 103790571
N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106145643
3-[(1,3-dimethylpyrazole-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 103790736
N-(1-bromo-3-methylpentan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 106169527
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-2-fluorobenzamide
CID 106169569
N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348
N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
CID 106168958
N-(1-bromo-3-methylpentan-3-yl)-2,5-dichlorothiophene-3-carboxamide
CID 106169060

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide (CID 106168814) is N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide is CCC(C)(CCBr)NC(=O)c1cn(C)nc1C.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is VGCCBQTUIAYSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-5-12(3,6-7-13)14-11(17)10-8-16(4)15-9(10)2/h8H,5-7H2,1-4H3,(H,14,17).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide?
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106168814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).