ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate

C25H29N3O4 — CID 25367233

IUPACethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COCCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c1-3-31-24(29)15-21-18-30-14-13-28(21)17-20-16-27(2)26-25(20)19-9-11-23(12-10-19)32-22-7-5-4-6-8-22/h4-12,16,21H,3,13-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeyLJSLJWXOUIVRDP-NRFANRHFSA-N
MW435.52 g/mol
LogP4.03
Rot. Bonds8

About ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate

ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate (PubChem CID 25367233) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate
PubChem CID25367233
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COCCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4/c1-3-31-24(29)15-21-18-30-14-13-28(21)17-20-16-27(2)26-25(20)19-9-11-23(12-10-19)32-22-7-5-4-6-8-22/h4-12,16,21H,3,13-15,17-18H2,1-2H3/t21-/m0/s1
InChIKeyLJSLJWXOUIVRDP-NRFANRHFSA-N
XLogP4.03
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate with MolForge

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Related Compounds

[(2S)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 42244283
ethyl 2-[(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]piperidin-2-yl]acetate
CID 25382149
ethyl 2-[4-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl]morpholin-3-yl]acetate
CID 45189758
(3R)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 31106088
(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
CID 25455232
2-[4-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]morpholin-3-yl]acetic acid
CID 83084462
ethyl 2-[(3S)-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholin-3-yl]acetate
CID 28734125
2-[(2S)-1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 25274849
N-ethyl-2-[4-[(3-phenoxyphenyl)methyl]morpholin-3-yl]acetamide
CID 56897356
ethyl 2-[4-[[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholin-3-yl]acetate
CID 45195557
4-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]thiomorpholine
CID 28957881
ethyl 2-[4-[5-(phenoxymethyl)pyrazolidine-3-carbonyl]morpholin-3-yl]acetate
CID 74778132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate (CID 25367233) is ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate is CCOC(=O)C[C@H]1COCCN1Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate?
The InChIKey is LJSLJWXOUIVRDP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-31-24(29)15-21-18-30-14-13-28(21)17-20-16-27(2)26-25(20)19-9-11-23(12-10-19)32-22-7-5-4-6-8-22/h4-12,16,21H,3,13-15,17-18H2,1-2H3/t21-/m0/s1.
What are the key properties of ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate?
ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate has a molecular weight of 435.52 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]morpholin-3-yl]acetate is sourced from PubChem (CID 25367233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).