1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one

C11H17BrN2O — CID 106798885

IUPAC1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
SMILESCn1nccc1CCCC(=O)CCCBr
InChIInChI=1S/C11H17BrN2O/c1-14-10(7-9-13-14)4-2-5-11(15)6-3-8-12/h7,9H,2-6,8H2,1H3
InChIKeyXPGTXEACXVBPIE-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.49
Rot. Bonds7

About 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one

1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one (PubChem CID 106798885) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one.

Molecular Properties

Compound Name1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
PubChem CID106798885
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
SMILESCn1nccc1CCCC(=O)CCCBr
InChIInChI=1S/C11H17BrN2O/c1-14-10(7-9-13-14)4-2-5-11(15)6-3-8-12/h7,9H,2-6,8H2,1H3
InChIKeyXPGTXEACXVBPIE-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one 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

11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106844750
4-(2-methylpyrazol-3-yl)butanal
CID 103014880
3-bromo-N-ethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103015326
1-cyclohexyl-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024333
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
5-(bromomethyl)-1-methylpyrazole
CID 59589503
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
1-(3-bicyclo[3.1.0]hexanyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024286
1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
CID 103147232
ethane;(2-methylpyrazol-3-yl)methanol
CID 144625468
2-methyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013814

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one?
The IUPAC name of 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one (CID 106798885) is 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one.
What is the SMILES notation for 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one?
The canonical SMILES for 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one is Cn1nccc1CCCC(=O)CCCBr.
What is the InChIKey of 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one?
The InChIKey is XPGTXEACXVBPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-14-10(7-9-13-14)4-2-5-11(15)6-3-8-12/h7,9H,2-6,8H2,1H3.
What are the key properties of 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one?
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one has a molecular weight of 273.17 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one is sourced from PubChem (CID 106798885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).