ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate

C13H15N3O6 — CID 540759

IUPACethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H15N3O6/c1-4-20-10(17)7-6-15-16-9(7)14-5-8-11(18)21-13(2,3)22-12(8)19/h5-6H,4H2,1-3H3,(H2,14,15,16)
InChIKeyLPGIZDUKFIVWEG-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.72
Rot. Bonds4

About ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate (PubChem CID 540759) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate
PubChem CID540759
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Nameethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H15N3O6/c1-4-20-10(17)7-6-15-16-9(7)14-5-8-11(18)21-13(2,3)22-12(8)19/h5-6H,4H2,1-3H3,(H2,14,15,16)
InChIKeyLPGIZDUKFIVWEG-UHFFFAOYSA-N
XLogP0.72
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate (CID 540759) is ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate?
The InChIKey is LPGIZDUKFIVWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c1-4-20-10(17)7-6-15-16-9(7)14-5-8-11(18)21-13(2,3)22-12(8)19/h5-6H,4H2,1-3H3,(H2,14,15,16).
What are the key properties of ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 540759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).