N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide

C12H18BrN3O — CID 106128834

IUPACN-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(Br)C2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-8-5-11(16(2)15-8)12(17)14-7-9-3-4-10(13)6-9/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,17)
InChIKeyGFRBHIMMSGDSBA-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.02
Rot. Bonds3

About N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide

N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 106128834) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID106128834
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(Br)C2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-8-5-11(16(2)15-8)12(17)14-7-9-3-4-10(13)6-9/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,17)
InChIKeyGFRBHIMMSGDSBA-UHFFFAOYSA-N
XLogP2.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.02
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-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 106128834) is N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NCC2CCC(Br)C2)n(C)n1.
What is the InChIKey of N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is GFRBHIMMSGDSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-5-11(16(2)15-8)12(17)14-7-9-3-4-10(13)6-9/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclopentyl)methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 106128834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).