3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole

C21H32ClN5O — CID 166083687

IUPAC3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCC3(C2)CN(CCC(C)(C)C)C3)no1
InChIInChI=1S/C21H32ClN5O/c1-15-10-17(24-28-15)18-16(19(22)25(5)23-18)11-26-9-7-21(12-26)13-27(14-21)8-6-20(2,3)4/h10H,6-9,11-14H2,1-5H3
InChIKeyBNGYSHVAXYWMLN-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.98
Rot. Bonds5

About 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole

3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole (PubChem CID 166083687) has the molecular formula C21H32ClN5O and a molecular weight of 405.97 g/mol. Its IUPAC name is 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
PubChem CID166083687
Molecular FormulaC21H32ClN5O
Molecular Weight405.97 g/mol
Exact Mass405.23
IUPAC Name3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nn(C)c(Cl)c2CN2CCC3(C2)CN(CCC(C)(C)C)C3)no1
InChIInChI=1S/C21H32ClN5O/c1-15-10-17(24-28-15)18-16(19(22)25(5)23-18)11-26-9-7-21(12-26)13-27(14-21)8-6-20(2,3)4/h10H,6-9,11-14H2,1-5H3
InChIKeyBNGYSHVAXYWMLN-UHFFFAOYSA-N
XLogP3.98
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

3-[5-chloro-4-[[(5R)-7-(3,3-dimethylbutyl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083572
3-[5-chloro-4-[[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083536
3-[5-chloro-1-methyl-4-[[2-(2-phenylethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]pyrazol-3-yl]-5-methyl-1,2-oxazole
CID 166083689
(3R)-1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 95872677
N-[[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]-3,3-dimethylbutan-1-amine
CID 166083433
7-chloro-4-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 131906861
1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)pyrrolidin-3-amine
CID 166083457
N-benzyl-1-[1-[[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 166083533
3-[4-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloro-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole;dihydrochloride
CID 154917382
3-[5-chloro-4-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole
CID 131941768
5-chloro-N-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-1-ethyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxamide
CID 166083436
[5-chloro-1-ethyl-3-(5-propan-2-yl-1,2-oxazol-3-yl)pyrazol-4-yl]-[9-(3,3-dimethylbutyl)-2,9-diazaspiro[5.5]undecan-2-yl]methanone
CID 166083470

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole (CID 166083687) is 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2nn(C)c(Cl)c2CN2CCC3(C2)CN(CCC(C)(C)C)C3)no1.
What is the InChIKey of 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is BNGYSHVAXYWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O/c1-15-10-17(24-28-15)18-16(19(22)25(5)23-18)11-26-9-7-21(12-26)13-27(14-21)8-6-20(2,3)4/h10H,6-9,11-14H2,1-5H3.
What are the key properties of 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole?
3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 405.97 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[[2-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 166083687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).