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

C22H18BrN5O2 — CID 5337269

IUPAC5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H18BrN5O2/c1-3-30-19-11-14(10-18(23)21(19)29-2)9-15(12-24)20-17(13-25)22(26)28(27-20)16-7-5-4-6-8-16/h4-11H,3,26H2,1-2H3/b15-9+
InChIKeyFKZOTZMDCJKPRE-OQLLNIDSSA-N
MW464.32 g/mol
LogP4.56
Rot. Bonds6

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

5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5337269) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5337269
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc(Br)c1OC
InChIInChI=1S/C22H18BrN5O2/c1-3-30-19-11-14(10-18(23)21(19)29-2)9-15(12-24)20-17(13-25)22(26)28(27-20)16-7-5-4-6-8-16/h4-11H,3,26H2,1-2H3/b15-9+
InChIKeyFKZOTZMDCJKPRE-OQLLNIDSSA-N
XLogP4.56
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.56
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-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5337269) is 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is CCOc1cc(/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-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is FKZOTZMDCJKPRE-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-3-30-19-11-14(10-18(23)21(19)29-2)9-15(12-24)20-17(13-25)22(26)28(27-20)16-7-5-4-6-8-16/h4-11H,3,26H2,1-2H3/b15-9+.
What are the key properties of 5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 464.32 g/mol, XLogP of 4.56, 6 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-5-ethoxy-4-methoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5337269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).