2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol

C12H22BrN3O3 — CID 114636618

IUPAC2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C12H22BrN3O3/c1-12(17,11(18-4)19-5)10-9(13)8-14-16(10)7-6-15(2)3/h8,11,17H,6-7H2,1-5H3
InChIKeyRFVBVMRRHIBSHT-UHFFFAOYSA-N
MW336.23 g/mol
LogP1.03
Rot. Bonds7

About 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol

2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol (PubChem CID 114636618) has the molecular formula C12H22BrN3O3 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol.

Molecular Properties

Compound Name2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol
PubChem CID114636618
Molecular FormulaC12H22BrN3O3
Molecular Weight336.23 g/mol
Exact Mass335.08
IUPAC Name2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)(O)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C12H22BrN3O3/c1-12(17,11(18-4)19-5)10-9(13)8-14-16(10)7-6-15(2)3/h8,11,17H,6-7H2,1-5H3
InChIKeyRFVBVMRRHIBSHT-UHFFFAOYSA-N
XLogP1.03
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-(4-bromophenyl)ethanol
CID 114633471
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 114633372
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxy-3,3-dimethylbutan-1-one
CID 114642615
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-fluoropropan-1-amine
CID 114667784
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-(propylamino)butan-2-ol
CID 114665958
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methoxypentan-1-ol
CID 114645614
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 114656523
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol?
The IUPAC name of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol (CID 114636618) is 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol.
What is the SMILES notation for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol?
The canonical SMILES for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol is COC(OC)C(C)(O)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol?
The InChIKey is RFVBVMRRHIBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O3/c1-12(17,11(18-4)19-5)10-9(13)8-14-16(10)7-6-15(2)3/h8,11,17H,6-7H2,1-5H3.
What are the key properties of 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol?
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol has a molecular weight of 336.23 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1,1-dimethoxypropan-2-ol is sourced from PubChem (CID 114636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).