(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone

C21H27N3O3 — CID 164688171

IUPAC(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CC1)CC(C)(O)CCO2
InChIInChI=1S/C21H27N3O3/c1-20(26)10-13-27-21(15-20)8-11-24(12-9-21)19(25)18-14-17(22-23(18)2)16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3
InChIKeyDWEABSVYTMXRNK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds2

About (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone

(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 164688171) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID164688171
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CC1)CC(C)(O)CCO2
InChIInChI=1S/C21H27N3O3/c1-20(26)10-13-27-21(15-20)8-11-24(12-9-21)19(25)18-14-17(22-23(18)2)16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3
InChIKeyDWEABSVYTMXRNK-UHFFFAOYSA-N
XLogP2.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
3-tert-butyl-8-(1-methyl-3-phenylpyrazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decane-2,4-dione
CID 155942513
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 163313170
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 135094324
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 163308760
[1-methyl-3-(2-phenylpyrimidin-5-yl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 67361007
1-[2-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-oxoethyl]pyridin-2-one
CID 164689718
[1-methyl-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42762350
(1-methyl-3-phenylpyrazol-5-yl)-[4-(2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344425
1-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 135096486
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3903246

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 164688171) is (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CCC2(CC1)CC(C)(O)CCO2.
What is the InChIKey of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is DWEABSVYTMXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(26)10-13-27-21(15-20)8-11-24(12-9-21)19(25)18-14-17(22-23(18)2)16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3.
What are the key properties of (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone?
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 164688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).