3-(3-bromo-3-phenylpropyl)-1-methylpyrazole

C13H15BrN2 — CID 82877004

IUPAC3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
SMILESCn1ccc(CCC(Br)c2ccccc2)n1
InChIInChI=1S/C13H15BrN2/c1-16-10-9-12(15-16)7-8-13(14)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3
InChIKeyZEPVOYCOOPFEEW-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.49
Rot. Bonds4

About 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole

3-(3-bromo-3-phenylpropyl)-1-methylpyrazole (PubChem CID 82877004) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
PubChem CID82877004
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
SMILESCn1ccc(CCC(Br)c2ccccc2)n1
InChIInChI=1S/C13H15BrN2/c1-16-10-9-12(15-16)7-8-13(14)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3
InChIKeyZEPVOYCOOPFEEW-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.49
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

3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
N-ethyl-4-(1-methylpyrazol-3-yl)-2-phenylbutan-1-amine
CID 82881887
4-(1-methylpyrazol-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 82881975
3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
2-(3-bromo-3-phenylpropyl)-1-methylimidazole
CID 64509692
(2S)-2-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-2-phenylacetamide
CID 106105015
1-(1-methylpyrazol-3-yl)hexan-3-amine
CID 82869047
2-methyl-4-(1-methylpyrazol-3-yl)butanal
CID 82870516
[2-(1-methylpyrazol-3-yl)-1-phenylethyl]hydrazine
CID 105199243
1-hydroxy-3-(1-methylpyrazol-3-yl)-1-phenylpropan-2-one
CID 103458285
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104626268

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole?
The IUPAC name of 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole (CID 82877004) is 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole.
What is the SMILES notation for 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole?
The canonical SMILES for 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole is Cn1ccc(CCC(Br)c2ccccc2)n1.
What is the InChIKey of 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole?
The InChIKey is ZEPVOYCOOPFEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-16-10-9-12(15-16)7-8-13(14)11-5-3-2-4-6-11/h2-6,9-10,13H,7-8H2,1H3.
What are the key properties of 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole?
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-3-phenylpropyl)-1-methylpyrazole is sourced from PubChem (CID 82877004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).