2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile

C15H10N6O — CID 168606442

IUPAC2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1-c1cc(CO)[nH]n1
InChIInChI=1S/C15H10N6O/c16-6-10(7-17)15(8-18)19-13-4-2-1-3-12(13)14-5-11(9-22)20-21-14/h1-5,19,22H,9H2,(H,20,21)
InChIKeyORZDRFOFLBSVGT-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.81
Rot. Bonds4

About 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile

2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606442) has the molecular formula C15H10N6O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606442
Molecular FormulaC15H10N6O
Molecular Weight290.29 g/mol
Exact Mass290.09
IUPAC Name2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccccc1-c1cc(CO)[nH]n1
InChIInChI=1S/C15H10N6O/c16-6-10(7-17)15(8-18)19-13-4-2-1-3-12(13)14-5-11(9-22)20-21-14/h1-5,19,22H,9H2,(H,20,21)
InChIKeyORZDRFOFLBSVGT-UHFFFAOYSA-N
XLogP1.81
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile (CID 168606442) is 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccccc1-c1cc(CO)[nH]n1.
What is the InChIKey of 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is ORZDRFOFLBSVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O/c16-6-10(7-17)15(8-18)19-13-4-2-1-3-12(13)14-5-11(9-22)20-21-14/h1-5,19,22H,9H2,(H,20,21).
What are the key properties of 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile?
2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 290.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).