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

C19H13Cl2N5O2 — CID 5290591

IUPAC5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H13Cl2N5O2/c20-13-5-11(6-14(21)8-13)17-2-1-15(28-17)7-12(9-22)18-16(10-23)19(24)26(25-18)3-4-27/h1-2,5-8,27H,3-4,24H2/b12-7+
InChIKeyNTIAHYGBBUEKFC-KPKJPENVSA-N
MW414.25 g/mol
LogP3.96
Rot. Bonds5

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

5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5290591) has the molecular formula C19H13Cl2N5O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5290591
Molecular FormulaC19H13Cl2N5O2
Molecular Weight414.25 g/mol
Exact Mass413.04
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H13Cl2N5O2/c20-13-5-11(6-14(21)8-13)17-2-1-15(28-17)7-12(9-22)18-16(10-23)19(24)26(25-18)3-4-27/h1-2,5-8,27H,3-4,24H2/b12-7+
InChIKeyNTIAHYGBBUEKFC-KPKJPENVSA-N
XLogP3.96
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 53.96
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

Cambridge id 5556471
CID 5286602
5-Amino-3-[(1Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5291683
5-amino-3-[(Z)-2-[5-(3-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5724571
5-amino-3-[(Z)-2-[5-(2-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286841
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289966
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856583
5-amino-3-[(Z)-1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5292595
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(5-trifluoromethylfuran-2-yl)pyrazole
CID 22120898
5-amino-3-{2-[5-(3-chloro-4-methylphenyl)-2-furyl]-1-cyanovinyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5287169
5-Amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2872261
5-Amino-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3149502

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5290591) is 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is NTIAHYGBBUEKFC-KPKJPENVSA-N. The full InChI is InChI=1S/C19H13Cl2N5O2/c20-13-5-11(6-14(21)8-13)17-2-1-15(28-17)7-12(9-22)18-16(10-23)19(24)26(25-18)3-4-27/h1-2,5-8,27H,3-4,24H2/b12-7+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 414.25 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5290591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).