1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole

C18H25BrN2 — CID 65005833

IUPAC1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole
SMILESCCCC(CBr)(CCC)Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C18H25BrN2/c1-3-10-18(14-19,11-4-2)15-21-13-17(12-20-21)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyUARDGEPOVVFGFA-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.53
Rot. Bonds8

About 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole

1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole (PubChem CID 65005833) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole
PubChem CID65005833
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole
SMILESCCCC(CBr)(CCC)Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C18H25BrN2/c1-3-10-18(14-19,11-4-2)15-21-13-17(12-20-21)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyUARDGEPOVVFGFA-UHFFFAOYSA-N
XLogP5.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.53
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-[2-(bromomethyl)-2-propylpentyl]-4-iodopyrazole
CID 65006374
1-(2,2-dimethylpropyl)-4-phenylpyrazole
CID 149052021
2,2-dimethyl-3-(4-phenylpyrazol-1-yl)-N-propylpropan-1-amine
CID 79620196
2-(4-phenylpyrazol-1-yl)acetaldehyde
CID 62770102
N-ethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62771315
2-cyclopropyl-2-(methylamino)-3-(4-phenylpyrazol-1-yl)propanoic acid
CID 63919519
4-bromo-1-[2-(bromomethyl)-2-ethylbutyl]pyrazole
CID 64998297
1-[(4-phenylpyrazol-1-yl)methyl]-4-propylpiperazine
CID 71845676
1-(2-fluoroethyl)-4-phenylpyrazole
CID 23381768
2,2-dimethyl-N-(2-methylpropyl)-3-(4-phenylpyrazol-1-yl)propan-1-amine
CID 79619961
(2R)-2-methyl-2-methylsulfonyl-4-(4-phenylpyrazol-1-yl)butanoic acid
CID 70817707
N,N-dimethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62769889

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole (CID 65005833) is 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole is CCCC(CBr)(CCC)Cn1cc(-c2ccccc2)cn1.
What is the InChIKey of 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole?
The InChIKey is UARDGEPOVVFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-3-10-18(14-19,11-4-2)15-21-13-17(12-20-21)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole?
1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole has a molecular weight of 349.32 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-propylpentyl]-4-phenylpyrazole is sourced from PubChem (CID 65005833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).