3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid

C20H14N4O7 — CID 2178490

IUPAC3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C20H14N4O7/c25-15(26)5-6-24-9-11(8-13-17(27)21-20(30)22-18(13)28)16(23-24)12-7-10-3-1-2-4-14(10)31-19(12)29/h1-4,7-9H,5-6H2,(H,25,26)(H2,21,22,27,28,30)
InChIKeyMROSBBKQPGBNQB-UHFFFAOYSA-N
MW422.35 g/mol
LogP0.88
Rot. Bonds5

About 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid

3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid (PubChem CID 2178490) has the molecular formula C20H14N4O7 and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid
PubChem CID2178490
Molecular FormulaC20H14N4O7
Molecular Weight422.35 g/mol
Exact Mass422.09
IUPAC Name3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIInChI=1S/C20H14N4O7/c25-15(26)5-6-24-9-11(8-13-17(27)21-20(30)22-18(13)28)16(23-24)12-7-10-3-1-2-4-14(10)31-19(12)29/h1-4,7-9H,5-6H2,(H,25,26)(H2,21,22,27,28,30)
InChIKeyMROSBBKQPGBNQB-UHFFFAOYSA-N
XLogP0.88
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid (CID 2178490) is 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1.
What is the InChIKey of 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MROSBBKQPGBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O7/c25-15(26)5-6-24-9-11(8-13-17(27)21-20(30)22-18(13)28)16(23-24)12-7-10-3-1-2-4-14(10)31-19(12)29/h1-4,7-9H,5-6H2,(H,25,26)(H2,21,22,27,28,30).
What are the key properties of 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 422.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxochromen-3-yl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2178490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).