5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C17H15N5O4 — CID 5286853

IUPAC5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc2c1OCO2
InChIInChI=1S/C17H15N5O4/c1-24-13-5-10(6-14-16(13)26-9-25-14)4-11(7-18)15-12(8-19)17(20)22(21-15)2-3-23/h4-6,23H,2-3,9,20H2,1H3/b11-4+
InChIKeyVLTPRRXZDGTBHM-NYYWCZLTSA-N
MW353.34 g/mol
LogP1.13
Rot. Bonds5

About 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286853) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286853
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc2c1OCO2
InChIInChI=1S/C17H15N5O4/c1-24-13-5-10(6-14-16(13)26-9-25-14)4-11(7-18)15-12(8-19)17(20)22(21-15)2-3-23/h4-6,23H,2-3,9,20H2,1H3/b11-4+
InChIKeyVLTPRRXZDGTBHM-NYYWCZLTSA-N
XLogP1.13
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286853) is 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc2c1OCO2.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is VLTPRRXZDGTBHM-NYYWCZLTSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-24-13-5-10(6-14-16(13)26-9-25-14)4-11(7-18)15-12(8-19)17(20)22(21-15)2-3-23/h4-6,23H,2-3,9,20H2,1H3/b11-4+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 353.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).