N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide

C14H22BrN3O — CID 114314734

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2(CBr)CCCC(C)C2)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-10-5-4-6-14(8-10,9-15)16-13(19)12-7-11(2)17-18(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,16,19)
InChIKeyUVOMWFQNKPUZGE-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.80
Rot. Bonds3

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 114314734) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID114314734
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2(CBr)CCCC(C)C2)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-10-5-4-6-14(8-10,9-15)16-13(19)12-7-11(2)17-18(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,16,19)
InChIKeyUVOMWFQNKPUZGE-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide (CID 114314734) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2(CBr)CCCC(C)C2)n(C)n1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is UVOMWFQNKPUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10-5-4-6-14(8-10,9-15)16-13(19)12-7-11(2)17-18(12)3/h7,10H,4-6,8-9H2,1-3H3,(H,16,19).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 114314734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).