methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate

C18H16N4O5 — CID 2332928

IUPACmethyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O5/c1-27-14(23)7-8-22-10-12(15(21-22)11-5-3-2-4-6-11)9-13-16(24)19-18(26)20-17(13)25/h2-6,9-10H,7-8H2,1H3,(H2,19,20,24,25,26)
InChIKeyQAZQOYLAZWRTJP-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.86
Rot. Bonds5

About methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate

methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate (PubChem CID 2332928) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate
PubChem CID2332928
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Namemethyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O5/c1-27-14(23)7-8-22-10-12(15(21-22)11-5-3-2-4-6-11)9-13-16(24)19-18(26)20-17(13)25/h2-6,9-10H,7-8H2,1H3,(H2,19,20,24,25,26)
InChIKeyQAZQOYLAZWRTJP-UHFFFAOYSA-N
XLogP0.86
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate (CID 2332928) is methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate is COC(=O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccccc2)n1.
What is the InChIKey of methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate?
The InChIKey is QAZQOYLAZWRTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-27-14(23)7-8-22-10-12(15(21-22)11-5-3-2-4-6-11)9-13-16(24)19-18(26)20-17(13)25/h2-6,9-10H,7-8H2,1H3,(H2,19,20,24,25,26).
What are the key properties of methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate?
methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate has a molecular weight of 368.35 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 2332928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).