1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one

C12H19BrN2O2 — CID 114642645

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
SMILESCCCn1ncc(Br)c1C(=O)C(C)(CC)OC
InChIInChI=1S/C12H19BrN2O2/c1-5-7-15-10(9(13)8-14-15)11(16)12(3,6-2)17-4/h8H,5-7H2,1-4H3
InChIKeyCPLPMQBWTVXGOT-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.05
Rot. Bonds6

About 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one

1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one (PubChem CID 114642645) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
PubChem CID114642645
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one
SMILESCCCn1ncc(Br)c1C(=O)C(C)(CC)OC
InChIInChI=1S/C12H19BrN2O2/c1-5-7-15-10(9(13)8-14-15)11(16)12(3,6-2)17-4/h8H,5-7H2,1-4H3
InChIKeyCPLPMQBWTVXGOT-UHFFFAOYSA-N
XLogP3.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-2-methylbutan-1-one
CID 103446610
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
1-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 114641102
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
1-(4-bromo-1-propylpyrazol-5-yl)-3-(tert-butylamino)propan-1-one
CID 114668606
1-(4-bromo-1-propylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455565
1-(4-bromo-1-propylpyrazol-5-yl)-2-(dimethylamino)ethanone
CID 114641322
(E)-1-(4-bromo-1-propylpyrazol-5-yl)but-2-en-1-one
CID 103453393

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one (CID 114642645) is 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one is CCCn1ncc(Br)c1C(=O)C(C)(CC)OC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one?
The InChIKey is CPLPMQBWTVXGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-5-7-15-10(9(13)8-14-15)11(16)12(3,6-2)17-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one?
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one has a molecular weight of 303.20 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 114642645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).