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'}

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

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Related Compounds

ethyl (3R)-3-[3-(2-hydroxyethoxy)propylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 97347195
ethyl 3-(3-anilinopropylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56586356
ethyl (3R)-3-[(1-cyanocyclobutyl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95151583
ethyl 3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56508018
ethyl 3-(cyclohex-3-en-1-ylmethylcarbamoyl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 71879421
ethyl 2-phenyl-3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 56507617
ethyl (3R)-2-phenyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95570973
ethyl (3R)-2-phenyl-3-(1H-pyrazol-5-ylcarbamoyl)-3,4-dihydropyrazole-5-carboxylate
CID 95302285
ethyl (3R)-2-phenyl-3-[[(2S)-1,1,1-trifluoro-3-methoxy-2-methylpropan-2-yl]carbamoyl]-3,4-dihydropyrazole-5-carboxylate
CID 95782447
ethyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56522520
ethyl 3-[[2-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56521489
ethyl 3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56506985

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).