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

C28H29N3O3 — CID 68505814

IUPACethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N(CC)c1ccc2ccccc2c1
InChIInChI=1S/C28H29N3O3/c1-3-31(25-15-14-23-12-8-9-13-24(23)17-25)27(32)26(28(33)34-4-2)16-22-18-29-30(20-22)19-21-10-6-5-7-11-21/h5-15,17-18,20,26H,3-4,16,19H2,1-2H3
InChIKeySBKVIWVXHTWJNG-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.86
Rot. Bonds9

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

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate (PubChem CID 68505814) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
PubChem CID68505814
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Nameethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N(CC)c1ccc2ccccc2c1
InChIInChI=1S/C28H29N3O3/c1-3-31(25-15-14-23-12-8-9-13-24(23)17-25)27(32)26(28(33)34-4-2)16-22-18-29-30(20-22)19-21-10-6-5-7-11-21/h5-15,17-18,20,26H,3-4,16,19H2,1-2H3
InChIKeySBKVIWVXHTWJNG-UHFFFAOYSA-N
XLogP4.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1-benzylpyrazol-4-yl)-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
CID 174598926
3-(N-ethylanilino)-2-[(1-ethylpyrazol-4-yl)methyl]-3-oxopropanoic acid
CID 68508814
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 68506287
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436
ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
CID 68510122
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-N-naphthalen-2-yl-3-phenylpropanamide
CID 118037736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate (CID 68505814) is ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate is CCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)N(CC)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
The InChIKey is SBKVIWVXHTWJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-31(25-15-14-23-12-8-9-13-24(23)17-25)27(32)26(28(33)34-4-2)16-22-18-29-30(20-22)19-21-10-6-5-7-11-21/h5-15,17-18,20,26H,3-4,16,19H2,1-2H3.
What are the key properties of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate?
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate has a molecular weight of 455.56 g/mol, XLogP of 4.86, 9 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)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 68505814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).