ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate

C19H21N3O4 — CID 3687369

IUPACethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H21N3O4/c1-2-26-18(24)13-17(23)21-11-6-12-22(21)19(25)20-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3,(H,20,25)
InChIKeyBJQPXZCRXOUVJN-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate

ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate (PubChem CID 3687369) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate
PubChem CID3687369
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Nameethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C19H21N3O4/c1-2-26-18(24)13-17(23)21-11-6-12-22(21)19(25)20-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3,(H,20,25)
InChIKeyBJQPXZCRXOUVJN-UHFFFAOYSA-N
XLogP2.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide
CID 3749084
2-(3-methyl-1,2-oxazole-4-carbonyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide
CID 3749440
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
ethyl 2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]acetate
CID 129012663
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
ethyl 2-(naphthalen-1-ylcarbamoyl)oxirane-2-carboxylate
CID 54519330
3-ethoxy-5-methyl-N-naphthalen-1-ylpyrazole-1-carboxamide
CID 12848006
ethyl (2R)-2-cyclohexyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 762597
N-naphthalen-1-yl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepane-1-carboxamide
CID 67493528
methyl 2-[(3R)-1-(naphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetate
CID 97284758
N-naphthalen-1-yl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 17445165
3-(methylamino)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 62536380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate (CID 3687369) is ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate?
The InChIKey is BJQPXZCRXOUVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-26-18(24)13-17(23)21-11-6-12-22(21)19(25)20-16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10H,2,6,11-13H2,1H3,(H,20,25).
What are the key properties of ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate?
ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate has a molecular weight of 355.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(naphthalen-1-ylcarbamoyl)pyrazolidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 3687369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).