[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

C13H20BrN3O — CID 80678289

IUPAC[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(CBr)CC2)n(C)n1
InChIInChI=1S/C13H20BrN3O/c1-3-11-8-12(16(2)15-11)13(18)17-6-4-10(9-14)5-7-17/h8,10H,3-7,9H2,1-2H3
InChIKeyIWRQCOWBITUGIU-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.23
Rot. Bonds3

About [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone

[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 80678289) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID80678289
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(CBr)CC2)n(C)n1
InChIInChI=1S/C13H20BrN3O/c1-3-11-8-12(16(2)15-11)13(18)17-6-4-10(9-14)5-7-17/h8,10H,3-7,9H2,1-2H3
InChIKeyIWRQCOWBITUGIU-UHFFFAOYSA-N
XLogP2.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone 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

(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114801021
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
(3-ethyl-1-methylpyrazol-5-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 66120759
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114960250
1-[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-4-yl]pyrazole-4-carboxylic acid
CID 154741187
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
(3-amino-3-cyclopropylazetidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66119791
2-[4-(3-ethyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 46957153
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
(3-ethyl-1-methylpyrazol-5-yl)-[4-(2-fluorophenoxy)piperidin-1-yl]methanone
CID 46957568

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 80678289) is [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCC(CBr)CC2)n(C)n1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is IWRQCOWBITUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-11-8-12(16(2)15-11)13(18)17-6-4-10(9-14)5-7-17/h8,10H,3-7,9H2,1-2H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 314.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 80678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).