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

C17H13BrN4O5 — CID 1311286

IUPAC3-[3-(4-bromophenyl)-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(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H13BrN4O5/c18-11-3-1-9(2-4-11)14-10(8-22(21-14)6-5-13(23)24)7-12-15(25)19-17(27)20-16(12)26/h1-4,7-8H,5-6H2,(H,23,24)(H2,19,20,25,26,27)
InChIKeyWJTRPDBFQYZKSK-UHFFFAOYSA-N
MW433.22 g/mol
LogP1.54
Rot. Bonds5

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

3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid (PubChem CID 1311286) has the molecular formula C17H13BrN4O5 and a molecular weight of 433.22 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid
PubChem CID1311286
Molecular FormulaC17H13BrN4O5
Molecular Weight433.22 g/mol
Exact Mass432.01
IUPAC Name3-[3-(4-bromophenyl)-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(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H13BrN4O5/c18-11-3-1-9(2-4-11)14-10(8-22(21-14)6-5-13(23)24)7-12-15(25)19-17(27)20-16(12)26/h1-4,7-8H,5-6H2,(H,23,24)(H2,19,20,25,26,27)
InChIKeyWJTRPDBFQYZKSK-UHFFFAOYSA-N
XLogP1.54
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid (CID 1311286) is 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)-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(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WJTRPDBFQYZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O5/c18-11-3-1-9(2-4-11)14-10(8-22(21-14)6-5-13(23)24)7-12-15(25)19-17(27)20-16(12)26/h1-4,7-8H,5-6H2,(H,23,24)(H2,19,20,25,26,27).
What are the key properties of 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid?
3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 433.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 1311286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).