4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide

C17H12N6O3S — CID 3726323

IUPAC4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
SMILESN#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H12N6O3S/c18-8-11(16-14(9-19)17(20)23-22-16)7-12-3-6-15(26-12)10-1-4-13(5-2-10)27(21,24)25/h1-7H,(H3,20,22,23)(H2,21,24,25)
InChIKeyRQMDOIGDLXIURQ-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.84
Rot. Bonds4

About 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide

4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide (PubChem CID 3726323) has the molecular formula C17H12N6O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
PubChem CID3726323
Molecular FormulaC17H12N6O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
SMILESN#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C17H12N6O3S/c18-8-11(16-14(9-19)17(20)23-22-16)7-12-3-6-15(26-12)10-1-4-13(5-2-10)27(21,24)25/h1-7H,(H3,20,22,23)(H2,21,24,25)
InChIKeyRQMDOIGDLXIURQ-UHFFFAOYSA-N
XLogP1.84
TPSA175.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196567
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-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 3444139
3-amino-5-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 5828022
2,5-difluoro-N-[4-methyl-5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 71913130
3,4-difluoro-N-[4-methyl-5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 75385746
5-bromo-4-cyano-2-fluoro-N-[4-methyl-5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 121568797
ethyl 4-{5-[2-(5-amino-4-cyano-1H-pyrazol-3-yl)-2-cyanovinyl]-2-furyl}benzoate
CID 5726363
3-amino-5-[(Z)-2-(1-benzofuran-2-yl)-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
CID 69977889
3-amino-5-[2-(1-benzofuran-2-yl)-1-cyanoethenyl]-1H-pyrazole-4-carbonitrile
CID 69977891
N-[5-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazol-3-yl]benzenesulfonamide
CID 2742267

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide (CID 3726323) is 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide is N#CC(=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide?
The InChIKey is RQMDOIGDLXIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S/c18-8-11(16-14(9-19)17(20)23-22-16)7-12-3-6-15(26-12)10-1-4-13(5-2-10)27(21,24)25/h1-7H,(H3,20,22,23)(H2,21,24,25).
What are the key properties of 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide?
4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide has a molecular weight of 380.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3726323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).