1H-pyrazole-4,5-dicarbonitrile

C5H2N4 — CID 15171149

IUPAC1H-pyrazole-4,5-dicarbonitrile
SMILESN#Cc1cn[nH]c1C#N
InChIInChI=1S/C5H2N4/c6-1-4-3-8-9-5(4)2-7/h3H,(H,8,9)
InChIKeyNDGSDCLCVGQSKB-UHFFFAOYSA-N
MW118.10 g/mol
LogP0.15
Rot. Bonds

About 1H-pyrazole-4,5-dicarbonitrile

1H-pyrazole-4,5-dicarbonitrile (PubChem CID 15171149) has the molecular formula C5H2N4 and a molecular weight of 118.10 g/mol. Its IUPAC name is 1H-pyrazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1H-pyrazole-4,5-dicarbonitrile
PubChem CID15171149
Molecular FormulaC5H2N4
Molecular Weight118.10 g/mol
Exact Mass118.03
IUPAC Name1H-pyrazole-4,5-dicarbonitrile
SMILESN#Cc1cn[nH]c1C#N
InChIInChI=1S/C5H2N4/c6-1-4-3-8-9-5(4)2-7/h3H,(H,8,9)
InChIKeyNDGSDCLCVGQSKB-UHFFFAOYSA-N
XLogP0.15
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.10
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazole-4,5-dicarbonitrile?
The IUPAC name of 1H-pyrazole-4,5-dicarbonitrile (CID 15171149) is 1H-pyrazole-4,5-dicarbonitrile.
What is the SMILES notation for 1H-pyrazole-4,5-dicarbonitrile?
The canonical SMILES for 1H-pyrazole-4,5-dicarbonitrile is N#Cc1cn[nH]c1C#N.
What is the InChIKey of 1H-pyrazole-4,5-dicarbonitrile?
The InChIKey is NDGSDCLCVGQSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N4/c6-1-4-3-8-9-5(4)2-7/h3H,(H,8,9).
What are the key properties of 1H-pyrazole-4,5-dicarbonitrile?
1H-pyrazole-4,5-dicarbonitrile has a molecular weight of 118.10 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4,5-dicarbonitrile is sourced from PubChem (CID 15171149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).