1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

C17H21BrN2O3 — CID 2950506

IUPAC1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H21BrN2O3/c1-4-16(22)13-5-7-15(8-6-13)23-10-14(21)9-20-12(3)17(18)11(2)19-20/h5-8,14,21H,4,9-10H2,1-3H3
InChIKeyRWQMNXRRBPKQRG-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.30
Rot. Bonds7

About 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one

1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (PubChem CID 2950506) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
PubChem CID2950506
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C17H21BrN2O3/c1-4-16(22)13-5-7-15(8-6-13)23-10-14(21)9-20-12(3)17(18)11(2)19-20/h5-8,14,21H,4,9-10H2,1-3H3
InChIKeyRWQMNXRRBPKQRG-UHFFFAOYSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one (CID 2950506) is 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(O)Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
The InChIKey is RWQMNXRRBPKQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-4-16(22)13-5-7-15(8-6-13)23-10-14(21)9-20-12(3)17(18)11(2)19-20/h5-8,14,21H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one?
1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one has a molecular weight of 381.27 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one is sourced from PubChem (CID 2950506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).