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

C12H11N5O3 — CID 2316334

IUPAC3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H11N5O3/c1-7-8(6-17(16-7)4-2-3-13)5-9-10(18)14-12(20)15-11(9)19/h5-6H,2,4H2,1H3,(H2,14,15,18,19,20)
InChIKeyIKISQYZHYJZWCE-UHFFFAOYSA-N
MW273.25 g/mol
LogP-0.15
Rot. Bonds3

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

3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (PubChem CID 2316334) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
PubChem CID2316334
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H11N5O3/c1-7-8(6-17(16-7)4-2-3-13)5-9-10(18)14-12(20)15-11(9)19/h5-6H,2,4H2,1H3,(H2,14,15,18,19,20)
InChIKeyIKISQYZHYJZWCE-UHFFFAOYSA-N
XLogP-0.15
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.15
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-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile (CID 2316334) is 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)cc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is IKISQYZHYJZWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7-8(6-17(16-7)4-2-3-13)5-9-10(18)14-12(20)15-11(9)19/h5-6H,2,4H2,1H3,(H2,14,15,18,19,20).
What are the key properties of 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile?
3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 273.25 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2316334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).