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

C13H22BrN3O — CID 106145643

IUPACN-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCC(C)(C)CCCBr
InChIInChI=1S/C13H22BrN3O/c1-10-11(8-17(4)16-10)12(18)15-9-13(2,3)6-5-7-14/h8H,5-7,9H2,1-4H3,(H,15,18)
InChIKeyXNXBUJJBXXTFAA-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.66
Rot. Bonds6

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

N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 106145643) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID106145643
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)NCC(C)(C)CCCBr
InChIInChI=1S/C13H22BrN3O/c1-10-11(8-17(4)16-10)12(18)15-9-13(2,3)6-5-7-14/h8H,5-7,9H2,1-4H3,(H,15,18)
InChIKeyXNXBUJJBXXTFAA-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.66
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-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820667
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
N-(2-tert-butylsulfanylethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 74237119
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
CID 106145115
N-(4-chlorobutyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106845570
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
4-amino-N-(5-hydroxy-2,2-dimethylpentyl)-1-methylpyrazole-3-carboxamide
CID 106139412
4-bromo-N-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699
N-(2-methoxyethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474960
N-(5-aminopentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102801078
5-[(1,3-dimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 103790923

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide (CID 106145643) is N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)NCC(C)(C)CCCBr.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is XNXBUJJBXXTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10-11(8-17(4)16-10)12(18)15-9-13(2,3)6-5-7-14/h8H,5-7,9H2,1-4H3,(H,15,18).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide?
N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 106145643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).