N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide

C15H24BrN3O — CID 106134795

IUPACN-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2CCC(Br)CC2)n(CC)n1
InChIInChI=1S/C15H24BrN3O/c1-3-13-9-14(19(4-2)18-13)15(20)17-10-11-5-7-12(16)8-6-11/h9,11-12H,3-8,10H2,1-2H3,(H,17,20)
InChIKeyPGMDFNGLYKVZPX-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.15
Rot. Bonds5

About N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide

N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide (PubChem CID 106134795) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide
PubChem CID106134795
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC NameN-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2CCC(Br)CC2)n(CC)n1
InChIInChI=1S/C15H24BrN3O/c1-3-13-9-14(19(4-2)18-13)15(20)17-10-11-5-7-12(16)8-6-11/h9,11-12H,3-8,10H2,1-2H3,(H,17,20)
InChIKeyPGMDFNGLYKVZPX-UHFFFAOYSA-N
XLogP3.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.15
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-(azetidin-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66187940
N-(2-aminoethyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121952
ethyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]acetate
CID 66120233
N-(3-azabicyclo[3.1.0]hexan-6-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66119836
(1,3-diethylpyrazol-5-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 66122379
1,3-diethyl-N-(3-methyl-2-oxobutyl)pyrazole-5-carboxamide
CID 66121592
1,3-diethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrazole-5-carboxamide
CID 102914495
N-(2-aminopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66120033
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 83180018
N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 113275160
N-(2-aminocyclopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66119641
N-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole-5-carboxamide
CID 115455858

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide (CID 106134795) is N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC2CCC(Br)CC2)n(CC)n1.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide?
The InChIKey is PGMDFNGLYKVZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-3-13-9-14(19(4-2)18-13)15(20)17-10-11-5-7-12(16)8-6-11/h9,11-12H,3-8,10H2,1-2H3,(H,17,20).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide?
N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide is sourced from PubChem (CID 106134795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).