ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C18H20N4O4 — CID 56522027

IUPACethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC#CCNC(=O)CNC(=O)C1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C18H20N4O4/c1-3-10-19-16(23)12-20-17(24)15-11-14(18(25)26-4-2)21-22(15)13-8-6-5-7-9-13/h1,5-9,15H,4,10-12H2,2H3,(H,19,23)(H,20,24)
InChIKeyMTDRXYYXXJCSBC-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.05
Rot. Bonds7

About ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 56522027) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID56522027
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESC#CCNC(=O)CNC(=O)C1CC(C(=O)OCC)=NN1c1ccccc1
InChIInChI=1S/C18H20N4O4/c1-3-10-19-16(23)12-20-17(24)15-11-14(18(25)26-4-2)21-22(15)13-8-6-5-7-9-13/h1,5-9,15H,4,10-12H2,2H3,(H,19,23)(H,20,24)
InChIKeyMTDRXYYXXJCSBC-UHFFFAOYSA-N
XLogP0.05
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 56522027) is ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is C#CCNC(=O)CNC(=O)C1CC(C(=O)OCC)=NN1c1ccccc1.
What is the InChIKey of ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is MTDRXYYXXJCSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-10-19-16(23)12-20-17(24)15-11-14(18(25)26-4-2)21-22(15)13-8-6-5-7-9-13/h1,5-9,15H,4,10-12H2,2H3,(H,19,23)(H,20,24).
What are the key properties of ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 56522027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).