5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C19H12BrN5 — CID 5337138

IUPAC5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C19H12BrN5/c20-15-6-4-5-13(10-15)9-14(11-21)18-17(12-22)19(23)25(24-18)16-7-2-1-3-8-16/h1-10H,23H2/b14-9+
InChIKeyUPTYHLLNHREVSD-NTEUORMPSA-N
MW390.24 g/mol
LogP4.15
Rot. Bonds3

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

5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5337138) has the molecular formula C19H12BrN5 and a molecular weight of 390.24 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5337138
Molecular FormulaC19H12BrN5
Molecular Weight390.24 g/mol
Exact Mass389.03
IUPAC Name5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C19H12BrN5/c20-15-6-4-5-13(10-15)9-14(11-21)18-17(12-22)19(23)25(24-18)16-7-2-1-3-8-16/h1-10H,23H2/b14-9+
InChIKeyUPTYHLLNHREVSD-NTEUORMPSA-N
XLogP4.15
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5337138) is 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1cccc(Br)c1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is UPTYHLLNHREVSD-NTEUORMPSA-N. The full InChI is InChI=1S/C19H12BrN5/c20-15-6-4-5-13(10-15)9-14(11-21)18-17(12-22)19(23)25(24-18)16-7-2-1-3-8-16/h1-10H,23H2/b14-9+.
What are the key properties of 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 390.24 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(3-bromophenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5337138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).