[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol

C16H21BrN2O — CID 10735655

IUPAC[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol
SMILESCCCCn1nc(C)c(CO)c1Cc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O/c1-3-4-9-19-16(15(11-20)12(2)18-19)10-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-11H2,1-2H3
InChIKeyMEGGZZQMNAJKQL-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.84
Rot. Bonds6

About [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol

[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol (PubChem CID 10735655) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol
PubChem CID10735655
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol
SMILESCCCCn1nc(C)c(CO)c1Cc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O/c1-3-4-9-19-16(15(11-20)12(2)18-19)10-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-11H2,1-2H3
InChIKeyMEGGZZQMNAJKQL-UHFFFAOYSA-N
XLogP3.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[(4-bromophenyl)methyl]-1-butyl-3-propan-2-ylpyrazole-4-carboxylate
CID 10669109
methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
CID 10499920
1-[3-[(4-bromophenyl)methyl]-1-butyl-5-methylpyrazol-4-yl]ethanone
CID 18944080
(5-benzyl-1-butyltriazol-4-yl)methanol
CID 82205364
[5-[(4-fluorophenyl)methyl]-1-pentyltriazol-4-yl]methanol
CID 82205720
[3,5-dimethyl-1-(3-phenylpropyl)pyrazol-4-yl]methanol
CID 43647400
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
CID 98824391
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
CID 18944078
N-[[2-[(4-bromophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
CID 62745833

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol?
The IUPAC name of [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol (CID 10735655) is [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol?
The canonical SMILES for [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol is CCCCn1nc(C)c(CO)c1Cc1ccc(Br)cc1.
What is the InChIKey of [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol?
The InChIKey is MEGGZZQMNAJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-3-4-9-19-16(15(11-20)12(2)18-19)10-13-5-7-14(17)8-6-13/h5-8,20H,3-4,9-11H2,1-2H3.
What are the key properties of [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol?
[5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol has a molecular weight of 337.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenyl)methyl]-1-butyl-3-methylpyrazol-4-yl]methanol is sourced from PubChem (CID 10735655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).