1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

C14H22BrN3O — CID 114641152

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCn1ncc(Br)c1C(=O)C(C)(CC)N1CCCC1
InChIInChI=1S/C14H22BrN3O/c1-4-14(3,17-8-6-7-9-17)13(19)12-11(15)10-16-18(12)5-2/h10H,4-9H2,1-3H3
InChIKeyCUUPEEYOXNZJPH-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.11
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 114641152) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID114641152
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCn1ncc(Br)c1C(=O)C(C)(CC)N1CCCC1
InChIInChI=1S/C14H22BrN3O/c1-4-14(3,17-8-6-7-9-17)13(19)12-11(15)10-16-18(12)5-2/h10H,4-9H2,1-3H3
InChIKeyCUUPEEYOXNZJPH-UHFFFAOYSA-N
XLogP3.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methyl-2-piperidin-1-ylbutan-1-one
CID 114641168
1-(4-bromo-1-ethylpyrazol-5-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446694
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-piperidin-3-ylpropan-1-one
CID 114671182
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734
3-bicyclo[3.1.0]hexanyl-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 115803497
1-(4-bromo-1-propylpyrazol-5-yl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 114641102
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-one
CID 103023528
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 114656813
1-(4-bromo-1-ethylpyrazol-5-yl)-3-cyclohexylpropan-1-one
CID 115803375
2-methyl-1-(1-propylpyrazol-4-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 79069238
2-methyl-2-piperidin-1-yl-1-(2-propylpyrazol-3-yl)butan-1-one
CID 79065501
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (CID 114641152) is 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is CCn1ncc(Br)c1C(=O)C(C)(CC)N1CCCC1.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is CUUPEEYOXNZJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-14(3,17-8-6-7-9-17)13(19)12-11(15)10-16-18(12)5-2/h10H,4-9H2,1-3H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 328.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 114641152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).