1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone

C22H36BrN5O — CID 166543327

IUPAC1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nn(C3CC4(C3)CN(C(C)(C)C)C4)c(C)c2Br)C(C)(C)C1
InChIInChI=1S/C22H36BrN5O/c1-15-18(23)19(27-9-8-25(16(2)29)12-21(27,6)7)24-28(15)17-10-22(11-17)13-26(14-22)20(3,4)5/h17H,8-14H2,1-7H3
InChIKeyMRAZHBWYJQKHFJ-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.84
Rot. Bonds2

About 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone

1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone (PubChem CID 166543327) has the molecular formula C22H36BrN5O and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone
PubChem CID166543327
Molecular FormulaC22H36BrN5O
Molecular Weight466.47 g/mol
Exact Mass465.21
IUPAC Name1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nn(C3CC4(C3)CN(C(C)(C)C)C4)c(C)c2Br)C(C)(C)C1
InChIInChI=1S/C22H36BrN5O/c1-15-18(23)19(27-9-8-25(16(2)29)12-21(27,6)7)24-28(15)17-10-22(11-17)13-26(14-22)20(3,4)5/h17H,8-14H2,1-7H3
InChIKeyMRAZHBWYJQKHFJ-UHFFFAOYSA-N
XLogP3.84
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 156512514
6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 156501365
tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265773
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(3,3-dimethylmorpholin-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543642
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542671
1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane
CID 166542535
tert-butyl 4-[3-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-bromo-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265119
methyl 2-[5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543376
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(3-hydroxy-3-methylazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542507

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone (CID 166543327) is 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nn(C3CC4(C3)CN(C(C)(C)C)C4)c(C)c2Br)C(C)(C)C1.
What is the InChIKey of 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone?
The InChIKey is MRAZHBWYJQKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrN5O/c1-15-18(23)19(27-9-8-25(16(2)29)12-21(27,6)7)24-28(15)17-10-22(11-17)13-26(14-22)20(3,4)5/h17H,8-14H2,1-7H3.
What are the key properties of 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone?
1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone has a molecular weight of 466.47 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 166543327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).