5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C28H18Cl2N6 — CID 2869571

IUPAC5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H18Cl2N6/c29-24-11-10-18(12-25(24)30)16-35-17-20(22-8-4-5-9-26(22)35)13-19(14-31)27-23(15-32)28(33)36(34-27)21-6-2-1-3-7-21/h1-13,17H,16,33H2
InChIKeyMYBJRGCESBZLNY-UHFFFAOYSA-N
MW509.40 g/mol
LogP6.70
Rot. Bonds5

About 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 2869571) has the molecular formula C28H18Cl2N6 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID2869571
Molecular FormulaC28H18Cl2N6
Molecular Weight509.40 g/mol
Exact Mass508.10
IUPAC Name5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H18Cl2N6/c29-24-11-10-18(12-25(24)30)16-35-17-20(22-8-4-5-9-26(22)35)13-19(14-31)27-23(15-32)28(33)36(34-27)21-6-2-1-3-7-21/h1-13,17H,16,33H2
InChIKeyMYBJRGCESBZLNY-UHFFFAOYSA-N
XLogP6.70
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 2869571) is 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is MYBJRGCESBZLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N6/c29-24-11-10-18(12-25(24)30)16-35-17-20(22-8-4-5-9-26(22)35)13-19(14-31)27-23(15-32)28(33)36(34-27)21-6-2-1-3-7-21/h1-13,17H,16,33H2.
What are the key properties of 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 509.40 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 2869571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).