N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide

C11H18BrN3O — CID 141446683

IUPACN-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCBr)n[nH]1
InChIInChI=1S/C11H18BrN3O/c1-9-8-10(15-14-9)11(16)13-7-5-3-2-4-6-12/h8H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLWUDZLHAQHJNEV-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.40
Rot. Bonds7

About N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide

N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 141446683) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID141446683
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCCCBr)n[nH]1
InChIInChI=1S/C11H18BrN3O/c1-9-8-10(15-14-9)11(16)13-7-5-3-2-4-6-12/h8H,2-7H2,1H3,(H,13,16)(H,14,15)
InChIKeyLWUDZLHAQHJNEV-UHFFFAOYSA-N
XLogP2.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxypentyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 110484276
methyl 5-[(5-methyl-1H-pyrazole-3-carbonyl)amino]pentanoate
CID 86848865
N-[4-(diethylamino)butyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 110484320
N-(2-fluoroethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 130978682
N-(4-imidazol-1-ylbutyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 47558539
N-pentyl-5-propyl-1H-pyrazole-3-carboxamide
CID 36701505
N-[2-(4-bromophenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 112529158
2-hydroxy-2-methyl-3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 66174202
3-N,5-N-dibutyl-1H-pyrazole-3,5-dicarboxamide
CID 71346088
2,2-dimethyl-3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 81367172
N-(3-ethoxypropyl)-5-ethyl-1H-pyrazole-3-carboxamide
CID 78861290
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47293402

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide (CID 141446683) is N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCCCCCCBr)n[nH]1.
What is the InChIKey of N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is LWUDZLHAQHJNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-9-8-10(15-14-9)11(16)13-7-5-3-2-4-6-12/h8H,2-7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide?
N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 141446683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).