(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone

C19H23BrN4O — CID 138007702

IUPAC(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1cc(Br)c(C(=O)N2CC3(CN(Cc4ccccc4)C3)C2)n1
InChIInChI=1S/C19H23BrN4O/c1-14(2)24-9-16(20)17(21-24)18(25)23-12-19(13-23)10-22(11-19)8-15-6-4-3-5-7-15/h3-7,9,14H,8,10-13H2,1-2H3
InChIKeyOCDNBXFORDMJFX-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.18
Rot. Bonds4

About (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone

(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 138007702) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone
PubChem CID138007702
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone
SMILESCC(C)n1cc(Br)c(C(=O)N2CC3(CN(Cc4ccccc4)C3)C2)n1
InChIInChI=1S/C19H23BrN4O/c1-14(2)24-9-16(20)17(21-24)18(25)23-12-19(13-23)10-22(11-19)8-15-6-4-3-5-7-15/h3-7,9,14H,8,10-13H2,1-2H3
InChIKeyOCDNBXFORDMJFX-UHFFFAOYSA-N
XLogP3.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one
CID 120873764
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one;hydrochloride
CID 120873763
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-spiro[2.3]hexan-5-ylmethanone
CID 138035435
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
3-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
CID 166199217
6-benzyl-N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166250400
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-3-methylpyrazol-1-yl)ethanone
CID 19289240
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
(4-bromo-1-ethylpyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279446
1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone (CID 138007702) is (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1cc(Br)c(C(=O)N2CC3(CN(Cc4ccccc4)C3)C2)n1.
What is the InChIKey of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is OCDNBXFORDMJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-14(2)24-9-16(20)17(21-24)18(25)23-12-19(13-23)10-22(11-19)8-15-6-4-3-5-7-15/h3-7,9,14H,8,10-13H2,1-2H3.
What are the key properties of (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone?
(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 403.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-(4-bromo-1-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 138007702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).