[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C22H29N3O4 — CID 7690831

IUPAC[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2C)cc1
InChIInChI=1S/C22H29N3O4/c1-14-6-8-19(9-7-14)12-25-18(5)21(17(4)23-25)22(27)28-13-20(26)24-10-15(2)29-16(3)11-24/h6-9,15-16H,10-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyNKCPFDKYDZQQJA-HZPDHXFCSA-N
MW399.49 g/mol
LogP2.65
Rot. Bonds5

About [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 7690831) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID7690831
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2C)cc1
InChIInChI=1S/C22H29N3O4/c1-14-6-8-19(9-7-14)12-25-18(5)21(17(4)23-25)22(27)28-13-20(26)24-10-15(2)29-16(3)11-24/h6-9,15-16H,10-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyNKCPFDKYDZQQJA-HZPDHXFCSA-N
XLogP2.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690895
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42903548
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616880
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3545684
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 41225505
methyl 1-[2-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 41225686
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2109222
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690818
bis[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 42988833

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 7690831) is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c2C)cc1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is NKCPFDKYDZQQJA-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-6-8-19(9-7-14)12-25-18(5)21(17(4)23-25)22(27)28-13-20(26)24-10-15(2)29-16(3)11-24/h6-9,15-16H,10-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 7690831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).