4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole

C18H25BrN2O2 — CID 174205431

IUPAC4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole
SMILESCC(COCCC(C)OCc1ccccc1)Cn1cc(Br)cn1
InChIInChI=1S/C18H25BrN2O2/c1-15(11-21-12-18(19)10-20-21)13-22-9-8-16(2)23-14-17-6-4-3-5-7-17/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3
InChIKeyLMUXVICFZRWIAX-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.29
Rot. Bonds10

About 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole

4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole (PubChem CID 174205431) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole
PubChem CID174205431
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole
SMILESCC(COCCC(C)OCc1ccccc1)Cn1cc(Br)cn1
InChIInChI=1S/C18H25BrN2O2/c1-15(11-21-12-18(19)10-20-21)13-22-9-8-16(2)23-14-17-6-4-3-5-7-17/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3
InChIKeyLMUXVICFZRWIAX-UHFFFAOYSA-N
XLogP4.29
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[(2R)-1-[(2S)-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]pyrazole
CID 170648527
4-bromo-2-[3-(3-phenylmethoxybutoxy)propyl]triazole
CID 174203505
4-bromo-1-[4-[3-[(4-methoxyphenyl)methoxy]butoxy]butan-2-yl]pyrazole
CID 174204872
3-bromo-5-[2-[2-[(2R)-2-phenylmethoxypropoxy]ethoxy]ethyl]pyridine
CID 165127705
3-(4-bromopyrazol-1-yl)-N,2-dimethylpropan-1-amine
CID 62441346
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
4-bromo-1-(2,2-diethoxyethyl)pyrazole
CID 19616899
N-methyl-2-(2-phenylmethoxypropoxy)ethanamine
CID 175417034
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
(2S)-1-(4-bromopyrazol-1-yl)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 97327165
(3R)-3-[[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]amino]-3-phenylpropan-1-ol
CID 97322802
2-[1-(3-methylbutoxy)propan-2-yloxy]ethoxymethylbenzene
CID 165127781

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole?
The IUPAC name of 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole (CID 174205431) is 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole?
The canonical SMILES for 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole is CC(COCCC(C)OCc1ccccc1)Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole?
The InChIKey is LMUXVICFZRWIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-15(11-21-12-18(19)10-20-21)13-22-9-8-16(2)23-14-17-6-4-3-5-7-17/h3-7,10,12,15-16H,8-9,11,13-14H2,1-2H3.
What are the key properties of 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole?
4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole has a molecular weight of 381.31 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-methyl-3-(3-phenylmethoxybutoxy)propyl]pyrazole is sourced from PubChem (CID 174205431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).