ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate

C27H27N3O3 — CID 174598926

IUPACethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)N(CC)c1ccc2ccccc2c1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O3/c1-3-30(24-15-14-21-12-8-9-13-22(21)16-24)26(31)25(27(32)33-4-2)23-17-28-29(19-23)18-20-10-6-5-7-11-20/h5-17,19,25H,3-4,18H2,1-2H3
InChIKeyDLWZBXIOZQAWEF-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.78
Rot. Bonds8

About ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate

ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate (PubChem CID 174598926) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
PubChem CID174598926
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Nameethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)N(CC)c1ccc2ccccc2c1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C27H27N3O3/c1-3-30(24-15-14-21-12-8-9-13-22(21)16-24)26(31)25(27(32)33-4-2)23-17-28-29(19-23)18-20-10-6-5-7-11-20/h5-17,19,25H,3-4,18H2,1-2H3
InChIKeyDLWZBXIOZQAWEF-UHFFFAOYSA-N
XLogP4.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
CID 68505814
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
2-chloro-N-ethyl-N-naphthalen-2-ylbenzamide
CID 587064
N,N'-diethyl-N,N',2-triphenylpropanediamide
CID 3397142
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
CID 68508814
1-benzyl-N-[2-(diethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 18167165
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate (CID 174598926) is ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate is CCOC(=O)C(C(=O)N(CC)c1ccc2ccccc2c1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The InChIKey is DLWZBXIOZQAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-30(24-15-14-21-12-8-9-13-22(21)16-24)26(31)25(27(32)33-4-2)23-17-28-29(19-23)18-20-10-6-5-7-11-20/h5-17,19,25H,3-4,18H2,1-2H3.
What are the key properties of ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate has a molecular weight of 441.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 174598926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).