5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C13H11N5OS — CID 5286599

IUPAC5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccs1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C13H11N5OS/c14-7-9(6-10-2-1-5-20-10)12-11(8-15)13(16)18(17-12)3-4-19/h1-2,5-6,19H,3-4,16H2/b9-6+
InChIKeyVPIRFXTWYRNZTE-RMKNXTFCSA-N
MW285.33 g/mol
LogP1.45
Rot. Bonds4

About 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286599) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286599
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccs1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C13H11N5OS/c14-7-9(6-10-2-1-5-20-10)12-11(8-15)13(16)18(17-12)3-4-19/h1-2,5-6,19H,3-4,16H2/b9-6+
InChIKeyVPIRFXTWYRNZTE-RMKNXTFCSA-N
XLogP1.45
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286599) is 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cccs1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is VPIRFXTWYRNZTE-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-7-9(6-10-2-1-5-20-10)12-11(8-15)13(16)18(17-12)3-4-19/h1-2,5-6,19H,3-4,16H2/b9-6+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 285.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-thiophen-2-ylethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).