3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

C18H10F3N5O — CID 3444139

IUPAC3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)12-3-1-2-10(6-12)15-5-4-13(27-15)7-11(8-22)16-14(9-23)17(24)26-25-16/h1-7H,(H3,24,25,26)
InChIKeyDASYJBDAMFWERD-UHFFFAOYSA-N
MW369.31 g/mol
LogP4.21
Rot. Bonds3

About 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 3444139) has the molecular formula C18H10F3N5O and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID3444139
Molecular FormulaC18H10F3N5O
Molecular Weight369.31 g/mol
Exact Mass369.08
IUPAC Name3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H10F3N5O/c19-18(20,21)12-3-1-2-10(6-12)15-5-4-13(27-15)7-11(8-22)16-14(9-23)17(24)26-25-16/h1-7H,(H3,24,25,26)
InChIKeyDASYJBDAMFWERD-UHFFFAOYSA-N
XLogP4.21
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-{1-cyano-2-[5-(2-methyl-5-nitrophenyl)-2-furyl]vinyl}-1H-pyrazole-4-carbonitrile
CID 5337472
5-amino-3-(1-cyano-2-(5-(3-nitrophenyl)furan-2-yl)vinyl)-1H-pyrazole-4-carbonitrile
CID 5291130
4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196567
5-amino-3-{(Z)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl}-1H-pyrazole-4-carbonitrile
CID 5917272
3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 5291018
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5290006
3-amino-5-[(Z)-1-cyano-2-(5-phenylfuran-2-yl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 5766770
4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
CID 3726323
(4R)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1096216
(4S)-6-amino-3-methyl-4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1096217
5-Amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3122082
6-Amino-3-methyl-4-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158962

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (CID 3444139) is 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is DASYJBDAMFWERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O/c19-18(20,21)12-3-1-2-10(6-12)15-5-4-13(27-15)7-11(8-22)16-14(9-23)17(24)26-25-16/h1-7H,(H3,24,25,26).
What are the key properties of 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 369.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 3444139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).