2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile

C15H10N6 — CID 91103076

IUPAC2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile
SMILESN#Cc1cn(C2=CCC=CC=C2)nc1/N=C/C(C#N)C#N
InChIInChI=1S/C15H10N6/c16-7-12(8-17)10-19-15-13(9-18)11-21(20-15)14-5-3-1-2-4-6-14/h1-3,5-6,10-12H,4H2/b19-10+
InChIKeyJHGXZRYFTNRRQV-VXLYETTFSA-N
MW274.29 g/mol
LogP2.48
Rot. Bonds3

About 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile

2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile (PubChem CID 91103076) has the molecular formula C15H10N6 and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile
PubChem CID91103076
Molecular FormulaC15H10N6
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile
SMILESN#Cc1cn(C2=CCC=CC=C2)nc1/N=C/C(C#N)C#N
InChIInChI=1S/C15H10N6/c16-7-12(8-17)10-19-15-13(9-18)11-21(20-15)14-5-3-1-2-4-6-14/h1-3,5-6,10-12H,4H2/b19-10+
InChIKeyJHGXZRYFTNRRQV-VXLYETTFSA-N
XLogP2.48
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile with MolForge

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Related Compounds

5-amino-1-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrazole-4-carbonitrile
CID 89160765
1-[(3Z,5Z)-6-amino-5-methylhexa-1,3,5-trien-2-yl]pyrazol-3-amine
CID 89178782
3-Amino-1-hexa-2,4-dien-2-ylpyrazole-4-carbonitrile
CID 90690952
3-Amino-1-(7-methylidenecycloocta-1,4-dien-1-yl)pyrazole-4-carbonitrile
CID 91512932
1-Cyclohexa-1,3-dien-1-ylpyrazole-4-carbonitrile
CID 91531425
5-amino-1-[(1E,3Z)-1-aminohexa-1,3-dien-2-yl]pyrazole-4-carbonitrile
CID 143843824
5-amino-1-[(2E,4Z)-7-iodoocta-2,4,7-trien-3-yl]pyrazole-4-carbonitrile
CID 143843834
5-Amino-1-cyclohexa-1,5-dien-1-ylpyrazole-4-carbonitrile
CID 164170430
3-Amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile
CID 170282860

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile?
The IUPAC name of 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile (CID 91103076) is 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile.
What is the SMILES notation for 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile?
The canonical SMILES for 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile is N#Cc1cn(C2=CCC=CC=C2)nc1/N=C/C(C#N)C#N.
What is the InChIKey of 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile?
The InChIKey is JHGXZRYFTNRRQV-VXLYETTFSA-N. The full InChI is InChI=1S/C15H10N6/c16-7-12(8-17)10-19-15-13(9-18)11-21(20-15)14-5-3-1-2-4-6-14/h1-3,5-6,10-12H,4H2/b19-10+.
What are the key properties of 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile?
2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile has a molecular weight of 274.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)iminomethyl]propanedinitrile is sourced from PubChem (CID 91103076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).