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'}

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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).