3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C18H20N4O3 — CID 56889982

IUPAC3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C2)OC1=O
InChIInChI=1S/C18H20N4O3/c1-21-11-18(25-17(21)24)8-2-10-22(12-18)16(23)14-5-3-13(4-6-14)15-7-9-19-20-15/h3-7,9H,2,8,10-12H2,1H3,(H,19,20)
InChIKeyWHSHTCUODNRNPJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.13
Rot. Bonds2

About 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56889982) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56889982
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C2)OC1=O
InChIInChI=1S/C18H20N4O3/c1-21-11-18(25-17(21)24)8-2-10-22(12-18)16(23)14-5-3-13(4-6-14)15-7-9-19-20-15/h3-7,9H,2,8,10-12H2,1H3,(H,19,20)
InChIKeyWHSHTCUODNRNPJ-UHFFFAOYSA-N
XLogP2.13
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-methyl-9-(4-pyrrolidin-1-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99976442
9-(4,6-dimethylpyridine-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56907002
(5S)-3-methyl-7-[4-(6-methylpyridazin-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 126442350
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
(5R)-9-(3,4-dihydro-2H-chromene-6-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 125174105
3-methyl-9-(5-methyl-1H-imidazole-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56919336
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95722832
1-[4-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]imidazolidine-2,4-dione
CID 56895730
(5S)-9-(5-chlorothiophene-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99981305
(5R)-9-(imidazo[1,2-b]pyridazine-3-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723889
(5R)-9-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723972
3-methyl-9-(5-methyl-1H-pyrazole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56907295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56889982) is 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C2)OC1=O.
What is the InChIKey of 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is WHSHTCUODNRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-21-11-18(25-17(21)24)8-2-10-22(12-18)16(23)14-5-3-13(4-6-14)15-7-9-19-20-15/h3-7,9H,2,8,10-12H2,1H3,(H,19,20).
What are the key properties of 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56889982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).