5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C17H17N5O3 — CID 5286691

IUPAC5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)c1OC
InChIInChI=1S/C17H17N5O3/c1-24-14-5-3-4-11(16(14)25-2)8-12(9-18)15-13(10-19)17(20)22(21-15)6-7-23/h3-5,8,23H,6-7,20H2,1-2H3/b12-8+
InChIKeyIVRZIHYGYHIHDG-XYOKQWHBSA-N
MW339.36 g/mol
LogP1.41
Rot. Bonds6

About 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286691) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286691
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)c1OC
InChIInChI=1S/C17H17N5O3/c1-24-14-5-3-4-11(16(14)25-2)8-12(9-18)15-13(10-19)17(20)22(21-15)6-7-23/h3-5,8,23H,6-7,20H2,1-2H3/b12-8+
InChIKeyIVRZIHYGYHIHDG-XYOKQWHBSA-N
XLogP1.41
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 5724809
CID 5724809
CID 5286877
CID 5286877
CID 5335038
CID 5335038
CID 5286802
CID 5286802
CID 51105177
CID 51105177
CID 53539175
CID 53539175
CID 53539939
CID 53539939
CID 53541795
CID 53541795
CID 53619271
CID 53619271
CID 5287098
CID 5287098
CID 5286135
CID 5286135
CID 5286779
CID 5286779

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286691) is 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)c1OC.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is IVRZIHYGYHIHDG-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-24-14-5-3-4-11(16(14)25-2)8-12(9-18)15-13(10-19)17(20)22(21-15)6-7-23/h3-5,8,23H,6-7,20H2,1-2H3/b12-8+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 339.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(2,3-dimethoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).