3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

C17H9Cl2N5O — CID 5291018

IUPAC3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H9Cl2N5O/c18-13-3-1-9(6-14(13)19)15-4-2-11(25-15)5-10(7-20)16-12(8-21)17(22)24-23-16/h1-6H,(H3,22,23,24)/b10-5-
InChIKeyWUPRKSGYXKNFTL-YHYXMXQVSA-N
MW370.20 g/mol
LogP4.49
Rot. Bonds3

About 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 5291018) has the molecular formula C17H9Cl2N5O and a molecular weight of 370.20 g/mol. Its IUPAC name is 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID5291018
Molecular FormulaC17H9Cl2N5O
Molecular Weight370.20 g/mol
Exact Mass369.02
IUPAC Name3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H9Cl2N5O/c18-13-3-1-9(6-14(13)19)15-4-2-11(25-15)5-10(7-20)16-12(8-21)17(22)24-23-16/h1-6H,(H3,22,23,24)/b10-5-
InChIKeyWUPRKSGYXKNFTL-YHYXMXQVSA-N
XLogP4.49
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 54.49
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
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-[(Z)-1-cyano-2-(5-phenylfuran-2-yl)ethenyl]-1H-pyrazole-4-carbonitrile
CID 5766770
3-amino-5-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]prop-1-enyl]-1H-pyrazole-4-carbonitrile
CID 3406522
3-amino-5-[2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
CID 3443954
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
3-amino-5-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 5828022
4-(3-chloro-2-fluorophenyl)-5-[2-(furan-2-yl)ethyl]-1H-pyrazol-3-amine
CID 82787774
4-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylfuran-3-yl)-1H-pyrazol-3-amine
CID 82787777
6-Amino-4-[5-(2,3-dichlorophenyl)furan-2-yl]-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158960

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile (CID 5291018) is 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is N#C/C(=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is WUPRKSGYXKNFTL-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H9Cl2N5O/c18-13-3-1-9(6-14(13)19)15-4-2-11(25-15)5-10(7-20)16-12(8-21)17(22)24-23-16/h1-6H,(H3,22,23,24)/b10-5-.
What are the key properties of 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 370.20 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(E)-1-cyano-2-[5-(3,4-dichlorophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 5291018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).