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

C21H17BrN6 — CID 56698569

IUPAC5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1Br
InChIInChI=1S/C21H17BrN6/c1-27(2)19-9-8-14(11-18(19)22)10-15(12-23)20-17(13-24)21(25)28(26-20)16-6-4-3-5-7-16/h3-11H,25H2,1-2H3/b15-10+
InChIKeyVMEJWZLZHWYZBU-XNTDXEJSSA-N
MW433.31 g/mol
LogP4.22
Rot. Bonds4

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

5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 56698569) has the molecular formula C21H17BrN6 and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID56698569
Molecular FormulaC21H17BrN6
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCN(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1Br
InChIInChI=1S/C21H17BrN6/c1-27(2)19-9-8-14(11-18(19)22)10-15(12-23)20-17(13-24)21(25)28(26-20)16-6-4-3-5-7-16/h3-11H,25H2,1-2H3/b15-10+
InChIKeyVMEJWZLZHWYZBU-XNTDXEJSSA-N
XLogP4.22
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-Amino-3-(1-cyano-2-p-tolyl-vinyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5340178
5-Amino-3-cyanomethyl-1-p-tolyl-1H-pyrazole-4-carbonitrile
CID 2571112
Propenenitrile, 2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-3-(4-fluorophenyl)-
CID 5286857
5-amino-3-[4-(dimethylamino)phenyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 915880
3-(4-Bromophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1484891
3-(4-Bromophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 5203815
5-amino-3-[1-cyano-2-(2-fluorophenyl)vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5334662
5-amino-3-[2-(4-bromo-3-nitrophenyl)-1-cyanovinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5724905
5-amino-3-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5290003
5-amino-3-[2-(3-bromophenyl)-1-cyanovinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5337138
5-Amino-1,3-diphenylpyrazole-4-carbonitrile
CID 2754619
5-Amino-3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 101894903

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 56698569) is 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is CN(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1Br.
What is the InChIKey of 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VMEJWZLZHWYZBU-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H17BrN6/c1-27(2)19-9-8-14(11-18(19)22)10-15(12-23)20-17(13-24)21(25)28(26-20)16-6-4-3-5-7-16/h3-11H,25H2,1-2H3/b15-10+.
What are the key properties of 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 433.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 56698569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).