[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate

C12H15N3O3 — CID 55546370

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESC#CCNC(=O)COC(=O)c1cc(CCC)[nH]n1
InChIInChI=1S/C12H15N3O3/c1-3-5-9-7-10(15-14-9)12(17)18-8-11(16)13-6-4-2/h2,7H,3,5-6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyZVMCZJPJKLQDOM-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.27
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate

[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55546370) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55546370
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
SMILESC#CCNC(=O)COC(=O)c1cc(CCC)[nH]n1
InChIInChI=1S/C12H15N3O3/c1-3-5-9-7-10(15-14-9)12(17)18-8-11(16)13-6-4-2/h2,7H,3,5-6,8H2,1H3,(H,13,16)(H,14,15)
InChIKeyZVMCZJPJKLQDOM-UHFFFAOYSA-N
XLogP0.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546952
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531501
bis[2-oxo-2-(prop-2-ynylamino)ethyl] pyridine-2,6-dicarboxylate
CID 9076352
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
CID 8807791
2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
CID 60554709
methyl 5-butyl-1H-pyrazole-3-carboxylate
CID 82634404
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
(5-methyl-1,2-oxazol-3-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562184
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55563304
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 30657196
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55531483

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate (CID 55546370) is [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is C#CCNC(=O)COC(=O)c1cc(CCC)[nH]n1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is ZVMCZJPJKLQDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-5-9-7-10(15-14-9)12(17)18-8-11(16)13-6-4-2/h2,7H,3,5-6,8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate?
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55546370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).