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

C17H13N5O3 — CID 2356937

IUPAC3-[3-phenyl-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(-c2ccccc2)n1
InChIInChI=1S/C17H13N5O3/c18-7-4-8-22-10-12(14(21-22)11-5-2-1-3-6-11)9-13-15(23)19-17(25)20-16(13)24/h1-3,5-6,9-10H,4,8H2,(H2,19,20,23,24,25)
InChIKeyPQFSMDQCXMNEHD-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.21
Rot. Bonds4

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

3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (PubChem CID 2356937) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
PubChem CID2356937
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name3-[3-phenyl-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(-c2ccccc2)n1
InChIInChI=1S/C17H13N5O3/c18-7-4-8-22-10-12(14(21-22)11-5-2-1-3-6-11)9-13-15(23)19-17(25)20-16(13)24/h1-3,5-6,9-10H,4,8H2,(H2,19,20,23,24,25)
InChIKeyPQFSMDQCXMNEHD-UHFFFAOYSA-N
XLogP1.21
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.21
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-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (CID 2356937) is 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-phenyl-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(-c2ccccc2)n1.
What is the InChIKey of 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is PQFSMDQCXMNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c18-7-4-8-22-10-12(14(21-22)11-5-2-1-3-6-11)9-13-15(23)19-17(25)20-16(13)24/h1-3,5-6,9-10H,4,8H2,(H2,19,20,23,24,25).
What are the key properties of 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 335.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2356937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).