[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C22H29N3O5 — CID 55311399

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCC1CN(C(=O)C(C)OC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC(C)O1
InChIInChI=1S/C22H29N3O5/c1-15-13-24(14-16(2)29-15)22(28)17(3)30-21(27)10-9-20(26)25-12-11-19(23-25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3
InChIKeyIAHFUCZVEGAESJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.97
Rot. Bonds6

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 55311399) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID55311399
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCC1CN(C(=O)C(C)OC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC(C)O1
InChIInChI=1S/C22H29N3O5/c1-15-13-24(14-16(2)29-15)22(28)17(3)30-21(27)10-9-20(26)25-12-11-19(23-25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3
InChIKeyIAHFUCZVEGAESJ-UHFFFAOYSA-N
XLogP1.97
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42900061
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 135766837
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906651
1-(4-benzoylpiperidin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 18143350
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55579267
2-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51673134
2-(2,5-dimethylmorpholin-4-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 42897571
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55677294
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 7683360
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butane-1,4-dione
CID 55717934

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 55311399) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is CC1CN(C(=O)C(C)OC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC(C)O1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is IAHFUCZVEGAESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15-13-24(14-16(2)29-15)22(28)17(3)30-21(27)10-9-20(26)25-12-11-19(23-25)18-7-5-4-6-8-18/h4-8,15-17H,9-14H2,1-3H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 415.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 55311399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).