4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole

C9H15BrN2S — CID 65000653

IUPAC4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
SMILESCCC(CBr)CSc1cnn(C)c1
InChIInChI=1S/C9H15BrN2S/c1-3-8(4-10)7-13-9-5-11-12(2)6-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQYRVWHWOSNHBPB-UHFFFAOYSA-N
MW263.20 g/mol
LogP2.93
Rot. Bonds5

About 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole

4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole (PubChem CID 65000653) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
PubChem CID65000653
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole
SMILESCCC(CBr)CSc1cnn(C)c1
InChIInChI=1S/C9H15BrN2S/c1-3-8(4-10)7-13-9-5-11-12(2)6-9/h5-6,8H,3-4,7H2,1-2H3
InChIKeyQYRVWHWOSNHBPB-UHFFFAOYSA-N
XLogP2.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole 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

1-methyl-4-prop-2-ynylsulfanylpyrazole
CID 61385032
3-amino-4-(1-methylpyrazol-4-yl)sulfanylbutan-1-ol
CID 64900094
1-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64627788
1-(1-methylpyrazol-4-yl)sulfanyl-3-(propylamino)propan-2-ol
CID 61385188
1-(4-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64625808
3-hydroxy-4-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82778475
1-cyclopentyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755777
1-cyclopentyl-N-methyl-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 104755786
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
1-(2-methylpropylamino)-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-ol
CID 115476348
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
N-[1-(4-ethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethyl]propan-1-amine
CID 64628363

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole (CID 65000653) is 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole is CCC(CBr)CSc1cnn(C)c1.
What is the InChIKey of 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole?
The InChIKey is QYRVWHWOSNHBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-3-8(4-10)7-13-9-5-11-12(2)6-9/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole?
4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole has a molecular weight of 263.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butylsulfanyl]-1-methylpyrazole is sourced from PubChem (CID 65000653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).