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

C18H9ClF3N5O — CID 3443954

IUPAC3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H9ClF3N5O/c19-14-3-1-10(18(20,21)22)6-12(14)15-4-2-11(28-15)5-9(7-23)16-13(8-24)17(25)27-26-16/h1-6H,(H3,25,26,27)
InChIKeyBONIQQZSVZERBL-UHFFFAOYSA-N
MW403.75 g/mol
LogP4.86
Rot. Bonds3

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

3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 3443954) has the molecular formula C18H9ClF3N5O and a molecular weight of 403.75 g/mol. Its IUPAC name is 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID3443954
Molecular FormulaC18H9ClF3N5O
Molecular Weight403.75 g/mol
Exact Mass403.04
IUPAC Name3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H9ClF3N5O/c19-14-3-1-10(18(20,21)22)6-12(14)15-4-2-11(28-15)5-9(7-23)16-13(8-24)17(25)27-26-16/h1-6H,(H3,25,26,27)
InChIKeyBONIQQZSVZERBL-UHFFFAOYSA-N
XLogP4.86
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 54.86
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-{(Z)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl}-1H-pyrazole-4-carbonitrile
CID 40507574
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
3-amino-5-[(Z)-1-cyano-2-(5-phenylfuran-2-yl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 5766770
(4R)-6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1096214
(4S)-6-amino-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1096215
6-Amino-4-{5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl}-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158961
3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
CID 3406522
5-Amino-3-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3443955
3-amino-5-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 3444139
3-amino-5-[(Z)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
CID 5827933
5-amino-3-[(Z)-2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5827934

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile (CID 3443954) is 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is BONIQQZSVZERBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N5O/c19-14-3-1-10(18(20,21)22)6-12(14)15-4-2-11(28-15)5-9(7-23)16-13(8-24)17(25)27-26-16/h1-6H,(H3,25,26,27).
What are the key properties of 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 403.75 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 3443954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).