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

C17H12BrN5O3 — CID 2319259

IUPAC3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H12BrN5O3/c18-12-4-2-10(3-5-12)14-11(9-23(22-14)7-1-6-19)8-13-15(24)20-17(26)21-16(13)25/h2-5,8-9H,1,7H2,(H2,20,21,24,25,26)
InChIKeyGFQFQWMAJAZTCE-UHFFFAOYSA-N
MW414.22 g/mol
LogP1.98
Rot. Bonds4

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

3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (PubChem CID 2319259) has the molecular formula C17H12BrN5O3 and a molecular weight of 414.22 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
PubChem CID2319259
Molecular FormulaC17H12BrN5O3
Molecular Weight414.22 g/mol
Exact Mass413.01
IUPAC Name3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C17H12BrN5O3/c18-12-4-2-10(3-5-12)14-11(9-23(22-14)7-1-6-19)8-13-15(24)20-17(26)21-16(13)25/h2-5,8-9H,1,7H2,(H2,20,21,24,25,26)
InChIKeyGFQFQWMAJAZTCE-UHFFFAOYSA-N
XLogP1.98
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
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]propanenitrile?
The IUPAC name of 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (CID 2319259) is 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(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]propanenitrile?
The InChIKey is GFQFQWMAJAZTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O3/c18-12-4-2-10(3-5-12)14-11(9-23(22-14)7-1-6-19)8-13-15(24)20-17(26)21-16(13)25/h2-5,8-9H,1,7H2,(H2,20,21,24,25,26).
What are the key properties of 3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 414.22 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 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]propanenitrile is sourced from PubChem (CID 2319259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).