[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone

C21H26BrN3O3 — CID 171359325

IUPAC[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)cc2)c(C)c1Br
InChIInChI=1S/C21H26BrN3O3/c1-14-12-24(13-21(28-14)8-10-27-11-9-21)20(26)17-4-6-18(7-5-17)25-16(3)19(22)15(2)23-25/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyHGZHIFXIBHUENL-AWEZNQCLSA-N
MW448.36 g/mol
LogP3.66
Rot. Bonds2

About [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone (PubChem CID 171359325) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
PubChem CID171359325
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)cc2)c(C)c1Br
InChIInChI=1S/C21H26BrN3O3/c1-14-12-24(13-21(28-14)8-10-27-11-9-21)20(26)17-4-6-18(7-5-17)25-16(3)19(22)15(2)23-25/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyHGZHIFXIBHUENL-AWEZNQCLSA-N
XLogP3.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone (CID 171359325) is [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone.
What is the SMILES notation for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The canonical SMILES for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone is Cc1nn(-c2ccc(C(=O)N3C[C@H](C)OC4(CCOCC4)C3)cc2)c(C)c1Br.
What is the InChIKey of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
The InChIKey is HGZHIFXIBHUENL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-14-12-24(13-21(28-14)8-10-27-11-9-21)20(26)17-4-6-18(7-5-17)25-16(3)19(22)15(2)23-25/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone?
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone has a molecular weight of 448.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone is sourced from PubChem (CID 171359325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).