1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol

C12H22BrN3O — CID 66040330

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H22BrN3O/c1-5-6-14-8-12(3,17)7-10-11(13)9(2)15-16(10)4/h14,17H,5-8H2,1-4H3
InChIKeyMHHDERDZRHLPQG-UHFFFAOYSA-N
MW304.23 g/mol
LogP1.78
Rot. Bonds6

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 66040330) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID66040330
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H22BrN3O/c1-5-6-14-8-12(3,17)7-10-11(13)9(2)15-16(10)4/h14,17H,5-8H2,1-4H3
InChIKeyMHHDERDZRHLPQG-UHFFFAOYSA-N
XLogP1.78
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(tert-butylamino)-2-methylpropan-2-ol
CID 66037988
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-cyclopropyl-2-methyl-N-propylpropan-1-amine
CID 83159864
1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66039829
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66037713
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66038256
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 83160204
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-fluorophenyl)-2-methylpropan-2-ol
CID 114833403
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
CID 66050936
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641829
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol (CID 66040330) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is MHHDERDZRHLPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-5-6-14-8-12(3,17)7-10-11(13)9(2)15-16(10)4/h14,17H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 304.23 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 66040330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).