5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C24H19FN6O — CID 2898015

IUPAC5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccccc2F)c2ccccc12)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C24H19FN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2
InChIKeyMGUWCYIFLIRPFC-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.54
Rot. Bonds6

About 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2898015) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID2898015
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(Cc2ccccc2F)c2ccccc12)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C24H19FN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2
InChIKeyMGUWCYIFLIRPFC-UHFFFAOYSA-N
XLogP3.54
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2855889
5-amino-3-(1-cyano-2-naphthalen-1-ylethenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2851332
5-amino-3-[(Z)-2-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 21208631
5-amino-3-[(Z)-1-cyano-2-(2,4-difluorophenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 21230348
5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92858123
5-amino-3-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286804
5-amino-3-[2-[4-[2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3106912
5-amino-3-[(Z)-1-cyano-2-[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287321
5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2869571
5-amino-3-[(E)-1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885646
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2898015) is 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1cn(Cc2ccccc2F)c2ccccc12)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is MGUWCYIFLIRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c25-21-7-3-1-5-16(21)14-30-15-18(19-6-2-4-8-22(19)30)11-17(12-26)23-20(13-27)24(28)31(29-23)9-10-32/h1-8,11,15,32H,9-10,14,28H2.
What are the key properties of 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 426.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2898015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).