ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate

C18H24N4O3 — CID 59377477

IUPACethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1
InChIInChI=1S/C18H24N4O3/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2/h7-12H,4-6,13H2,1-3H3,(H,20,23)
InChIKeyJTEVAXMUOYWRTC-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.25
Rot. Bonds8

About ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate

ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 59377477) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate
PubChem CID59377477
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1
InChIInChI=1S/C18H24N4O3/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2/h7-12H,4-6,13H2,1-3H3,(H,20,23)
InChIKeyJTEVAXMUOYWRTC-UHFFFAOYSA-N
XLogP2.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate (CID 59377477) is ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1.
What is the InChIKey of ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is JTEVAXMUOYWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2/h7-12H,4-6,13H2,1-3H3,(H,20,23).
What are the key properties of ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate?
ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 59377477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).