(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone

C15H22BrN3O — CID 114642283

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C15H22BrN3O/c1-9(2)19-14(13(16)8-17-19)15(20)10-6-11-4-5-12(7-10)18(11)3/h8-12H,4-7H2,1-3H3
InChIKeyUEHYLCZXYKTZEU-UHFFFAOYSA-N
MW340.27 g/mol
LogP3.28
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 114642283) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID114642283
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC(C)n1ncc(Br)c1C(=O)C1CC2CCC(C1)N2C
InChIInChI=1S/C15H22BrN3O/c1-9(2)19-14(13(16)8-17-19)15(20)10-6-11-4-5-12(7-10)18(11)3/h8-12H,4-7H2,1-3H3
InChIKeyUEHYLCZXYKTZEU-UHFFFAOYSA-N
XLogP3.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 114639277
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CID 114639673
azetidin-3-yl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanone
CID 114669872
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopentyl)methanone
CID 107187514
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methanone
CID 115805405
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dithian-2-yl)methanone
CID 114641542
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanone
CID 115805221
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 114660210
3-amino-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-cyclopropylpropan-1-one
CID 114671070
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromophenyl)methanone
CID 107977405
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-chloro-2,2-difluoroethanone
CID 114642269
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbut-2-en-1-one
CID 103455630

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone (CID 114642283) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone is CC(C)n1ncc(Br)c1C(=O)C1CC2CCC(C1)N2C.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is UEHYLCZXYKTZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-9(2)19-14(13(16)8-17-19)15(20)10-6-11-4-5-12(7-10)18(11)3/h8-12H,4-7H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 340.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 114642283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).