N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide

C14H22BrN3O — CID 113275504

IUPACN-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C14H22BrN3O/c1-10-12(11(2)18(3)17-10)13(19)16-14(9-15)7-5-4-6-8-14/h4-9H2,1-3H3,(H,16,19)
InChIKeyGIBUWMXFZFFCIK-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.86
Rot. Bonds3

About N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 113275504) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID113275504
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NC1(CBr)CCCCC1
InChIInChI=1S/C14H22BrN3O/c1-10-12(11(2)18(3)17-10)13(19)16-14(9-15)7-5-4-6-8-14/h4-9H2,1-3H3,(H,16,19)
InChIKeyGIBUWMXFZFFCIK-UHFFFAOYSA-N
XLogP2.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.86
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-(bromomethyl)cyclohexyl]-2,4,6-trimethylbenzamide
CID 114314026
1,3,5-trimethyl-N-(3-methylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 107422588
4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 115291376
1-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362336
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-[1-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 120859212
N-[1-(bromomethyl)cyclopentyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 114311521
N-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 75446903
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 61122555
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114314734
N-[1-(hydroxymethyl)cyclopentyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 62519330

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 113275504) is N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is GIBUWMXFZFFCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10-12(11(2)18(3)17-10)13(19)16-14(9-15)7-5-4-6-8-14/h4-9H2,1-3H3,(H,16,19).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 113275504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).