ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate

C23H31N3O5 — CID 171763234

IUPACethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nn(C)c(C)c1Cc1ccccc1OCCN1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-4-30-22(28)16-20(27)23-19(17(2)25(3)24-23)15-18-7-5-6-8-21(18)31-14-11-26-9-12-29-13-10-26/h5-8H,4,9-16H2,1-3H3
InChIKeyCPRWHDHCCRWQJC-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.17
Rot. Bonds10

About ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate

ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate (PubChem CID 171763234) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate
PubChem CID171763234
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1nn(C)c(C)c1Cc1ccccc1OCCN1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-4-30-22(28)16-20(27)23-19(17(2)25(3)24-23)15-18-7-5-6-8-21(18)31-14-11-26-9-12-29-13-10-26/h5-8H,4,9-16H2,1-3H3
InChIKeyCPRWHDHCCRWQJC-UHFFFAOYSA-N
XLogP2.17
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952977
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952976
1-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119865229
4-[2-[2-(chloromethyl)phenoxy]ethyl]morpholine
CID 18179953
(2S)-2-amino-4-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pentanamide
CID 119865271
1-(3-ethoxypropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084097
2-[2-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 107713272
4-[2-[2-[[3-ethyl-1-(trideuteriomethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine
CID 171763242
ethyl 2-[2-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenoxy]ethylamino]acetate
CID 173292710
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
3-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]butanamide;dihydrochloride
CID 119865260
2-amino-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]benzamide;dihydrochloride
CID 119946846

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate (CID 171763234) is ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1nn(C)c(C)c1Cc1ccccc1OCCN1CCOCC1.
What is the InChIKey of ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate?
The InChIKey is CPRWHDHCCRWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-30-22(28)16-20(27)23-19(17(2)25(3)24-23)15-18-7-5-6-8-21(18)31-14-11-26-9-12-29-13-10-26/h5-8H,4,9-16H2,1-3H3.
What are the key properties of ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate?
ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate has a molecular weight of 429.52 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,5-dimethyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-3-oxopropanoate is sourced from PubChem (CID 171763234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).