4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole

C12H15BrN2S — CID 121211689

IUPAC4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
SMILESCC(C)Cn1cc(CBr)c(-c2ccsc2)n1
InChIInChI=1S/C12H15BrN2S/c1-9(2)6-15-7-11(5-13)12(14-15)10-3-4-16-8-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQMZCJRSXBFKMDB-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.16
Rot. Bonds4

About 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole

4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole (PubChem CID 121211689) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
PubChem CID121211689
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
SMILESCC(C)Cn1cc(CBr)c(-c2ccsc2)n1
InChIInChI=1S/C12H15BrN2S/c1-9(2)6-15-7-11(5-13)12(14-15)10-3-4-16-8-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyQMZCJRSXBFKMDB-UHFFFAOYSA-N
XLogP4.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole
CID 171111754
1-(1-ethyl-3-thiophen-3-ylpyrazol-4-yl)-N-methylmethanamine
CID 121213649
1-(3-methylbutyl)-3-thiophen-3-ylpyrazol-4-amine
CID 83222729
N-methyl-2-(1-prop-2-ynyl-3-thiophen-3-ylpyrazol-4-yl)ethanamine
CID 121213851
2-ethyl-4,5-di(thiophen-3-yl)triazole
CID 121014041
2-[1-(cyclopropylmethyl)-3-thiophen-3-ylpyrazol-4-yl]acetonitrile
CID 121213747
1-(2-methylpropyl)-3-thiophen-3-ylpyrazol-5-amine
CID 121214181
methyl 2-(1-methyl-3-thiophen-3-ylpyrazol-4-yl)acetate
CID 121213696
N-methyl-1-[1-(2-methylpropyl)-3-thiophen-3-ylpyrazol-5-yl]methanamine
CID 121211275
2-(1-methyl-3-thiophen-3-ylpyrazol-4-yl)ethanimidamide
CID 121213824
4-[3-(5-chlorothiophen-2-yl)-1-(2-methylpropyl)pyrazol-4-yl]pyridine
CID 123388846
2-[4-(2-methylpropyl)-5-oxo-3-thiophen-3-yl-1,2,4-triazol-1-yl]acetic acid
CID 58012022

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The IUPAC name of 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole (CID 121211689) is 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The canonical SMILES for 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole is CC(C)Cn1cc(CBr)c(-c2ccsc2)n1.
What is the InChIKey of 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
The InChIKey is QMZCJRSXBFKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-9(2)6-15-7-11(5-13)12(14-15)10-3-4-16-8-10/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole?
4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole has a molecular weight of 299.24 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-methylpropyl)-3-thiophen-3-ylpyrazole is sourced from PubChem (CID 121211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).