3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile

C11H8N6 — CID 102825781

IUPAC3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1ccc(-n2nc(N)c(C#N)c2N)cc1
InChIInChI=1S/C11H8N6/c12-5-7-1-3-8(4-2-7)17-11(15)9(6-13)10(14)16-17/h1-4H,15H2,(H2,14,16)
InChIKeyQVOAOOCSYLHMTE-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.78
Rot. Bonds1

About 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile

3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile (PubChem CID 102825781) has the molecular formula C11H8N6 and a molecular weight of 224.23 g/mol. Its IUPAC name is 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
PubChem CID102825781
Molecular FormulaC11H8N6
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1ccc(-n2nc(N)c(C#N)c2N)cc1
InChIInChI=1S/C11H8N6/c12-5-7-1-3-8(4-2-7)17-11(15)9(6-13)10(14)16-17/h1-4H,15H2,(H2,14,16)
InChIKeyQVOAOOCSYLHMTE-UHFFFAOYSA-N
XLogP0.78
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile (CID 102825781) is 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile is N#Cc1ccc(-n2nc(N)c(C#N)c2N)cc1.
What is the InChIKey of 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile?
The InChIKey is QVOAOOCSYLHMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6/c12-5-7-1-3-8(4-2-7)17-11(15)9(6-13)10(14)16-17/h1-4H,15H2,(H2,14,16).
What are the key properties of 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile?
3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile has a molecular weight of 224.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-(4-cyanophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 102825781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).