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

C21H16BrN5O2 — CID 5286780

IUPAC5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C21H16BrN5O2/c1-28-18-10-13(9-17(22)20(18)29-2)8-14(11-23)19-16(12-24)21(25)27(26-19)15-6-4-3-5-7-15/h3-10H,25H2,1-2H3/b14-8+
InChIKeyWCRURFAJRXGFJN-RIYZIHGNSA-N
MW450.30 g/mol
LogP4.17
Rot. Bonds5

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

5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286780) has the molecular formula C21H16BrN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5286780
Molecular FormulaC21H16BrN5O2
Molecular Weight450.30 g/mol
Exact Mass449.05
IUPAC Name5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C21H16BrN5O2/c1-28-18-10-13(9-17(22)20(18)29-2)8-14(11-23)19-16(12-24)21(25)27(26-19)15-6-4-3-5-7-15/h3-10H,25H2,1-2H3/b14-8+
InChIKeyWCRURFAJRXGFJN-RIYZIHGNSA-N
XLogP4.17
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
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)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286780) is 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(Br)c1OC.
What is the InChIKey of 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is WCRURFAJRXGFJN-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H16BrN5O2/c1-28-18-10-13(9-17(22)20(18)29-2)8-14(11-23)19-16(12-24)21(25)27(26-19)15-6-4-3-5-7-15/h3-10H,25H2,1-2H3/b14-8+.
What are the key properties of 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 450.30 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).