2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol

C17H23BrN2O — CID 66060549

IUPAC2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol
SMILESCCC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H23BrN2O/c1-3-13(2)20-9-8-17(19-20)11-15(12-21)10-14-4-6-16(18)7-5-14/h4-9,13,15,21H,3,10-12H2,1-2H3
InChIKeyJUKILUVEYGYZQP-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.01
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol

2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol (PubChem CID 66060549) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol
PubChem CID66060549
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol
SMILESCCC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1
InChIInChI=1S/C17H23BrN2O/c1-3-13(2)20-9-8-17(19-20)11-15(12-21)10-14-4-6-16(18)7-5-14/h4-9,13,15,21H,3,10-12H2,1-2H3
InChIKeyJUKILUVEYGYZQP-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059261
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 66059463
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 66057604
2-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66057568
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059687
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-fluorophenyl)propan-2-ol
CID 64783184
2-[(1-propan-2-ylpyrazol-3-yl)methyl]propane-1,3-diol
CID 79449988
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
CID 64778850
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol (CID 66060549) is 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol is CCC(C)n1ccc(CC(CO)Cc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol?
The InChIKey is JUKILUVEYGYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-3-13(2)20-9-8-17(19-20)11-15(12-21)10-14-4-6-16(18)7-5-14/h4-9,13,15,21H,3,10-12H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol?
2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol has a molecular weight of 351.29 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(1-butan-2-ylpyrazol-3-yl)propan-1-ol is sourced from PubChem (CID 66060549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).