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

C17H16BrN5O3 — CID 5286779

IUPAC5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C17H16BrN5O3/c1-25-14-6-10(13(18)7-15(14)26-2)5-11(8-19)16-12(9-20)17(21)23(22-16)3-4-24/h5-7,24H,3-4,21H2,1-2H3/b11-5+
InChIKeyMIPAAALTEODOFU-VZUCSPMQSA-N
MW418.25 g/mol
LogP2.17
Rot. Bonds6

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

5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5286779) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5286779
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1cc(Br)c(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC
InChIInChI=1S/C17H16BrN5O3/c1-25-14-6-10(13(18)7-15(14)26-2)5-11(8-19)16-12(9-20)17(21)23(22-16)3-4-24/h5-7,24H,3-4,21H2,1-2H3/b11-5+
InChIKeyMIPAAALTEODOFU-VZUCSPMQSA-N
XLogP2.17
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5286779) is 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1cc(Br)c(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC.
What is the InChIKey of 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is MIPAAALTEODOFU-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-25-14-6-10(13(18)7-15(14)26-2)5-11(8-19)16-12(9-20)17(21)23(22-16)3-4-24/h5-7,24H,3-4,21H2,1-2H3/b11-5+.
What are the key properties of 5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 418.25 g/mol, XLogP of 2.17, 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)-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5286779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).