N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide

C13H20BrN3O — CID 106367309

IUPACN-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCCC2CBr)n(C)n1
InChIInChI=1S/C13H20BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-6-4-3-5-10(11)8-14/h7,10-11H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyWHESDRDTFYJROB-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.41
Rot. Bonds3

About N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide

N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 106367309) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID106367309
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CCCCC2CBr)n(C)n1
InChIInChI=1S/C13H20BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-6-4-3-5-10(11)8-14/h7,10-11H,3-6,8H2,1-2H3,(H,15,18)
InChIKeyWHESDRDTFYJROB-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(bromomethyl)cyclopentyl]-2,5-dimethylpyrazole-3-carboxamide
CID 106366475
N-[2-(bromomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 114219227
N-[2-(bromomethyl)cyclopentyl]-3-methylimidazole-4-carboxamide
CID 106366597
N-(2-fluorooxan-3-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 126857055
N-(2-aminocyclohexyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66119695
N-[2-(bromomethyl)cyclohexyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 106367377
N-[2-(bromomethyl)cyclohexyl]-4-methylbenzamide
CID 114179665
N-(2-aminocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121735
N-(4-hydroxycyclohexyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61057507
N-[2-(bromomethyl)cyclopentyl]-2,6-dimethylpyridine-3-carboxamide
CID 114179479
N-[2-(bromomethyl)cyclohexyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 106367227
N-[2-(bromomethyl)cyclopentyl]-6-methylpyridine-2-carboxamide
CID 106366592

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide (CID 106367309) is N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CCCCC2CBr)n(C)n1.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is WHESDRDTFYJROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-7-12(17(2)16-9)13(18)15-11-6-4-3-5-10(11)8-14/h7,10-11H,3-6,8H2,1-2H3,(H,15,18).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 106367309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).