3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole

C13H15BrN2 — CID 22832010

IUPAC3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(CBr)nn1-c1ccccc1
InChIInChI=1S/C13H15BrN2/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyDMTHCSPLKHEEOH-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.89
Rot. Bonds3

About 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole

3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole (PubChem CID 22832010) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
PubChem CID22832010
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(CBr)nn1-c1ccccc1
InChIInChI=1S/C13H15BrN2/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3
InChIKeyDMTHCSPLKHEEOH-UHFFFAOYSA-N
XLogP3.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)-5-propan-2-ylpyrazol-3-yl]methanamine
CID 82081655
1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile
CID 39242818
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
2-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-3-yl]ethanamine
CID 82086518
3-(bromomethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 11450880
[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-3-yl]methanol
CID 82087529
4-(1-phenyl-5-propan-2-ylpyrazol-3-yl)morpholine
CID 11694700
4-(3-methyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 118344839
3-(chloromethyl)-5-methyl-1-phenylpyrazole
CID 82126485
3-(bromomethyl)-1-(2,6-dichlorophenyl)-5-(2-methylpropyl)pyrazole
CID 118512878
1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115053033
4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080054

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole?
The IUPAC name of 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole (CID 22832010) is 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole?
The canonical SMILES for 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole is CC(C)c1cc(CBr)nn1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole?
The InChIKey is DMTHCSPLKHEEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole?
3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 22832010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).