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

C18H11N5O3 — CID 6196567

IUPAC4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H11N5O3/c19-8-12(16-14(9-20)17(21)23-22-16)7-13-5-6-15(26-13)10-1-3-11(4-2-10)18(24)25/h1-7H,(H,24,25)(H3,21,22,23)/b12-7+
InChIKeyGJJDTRONDVQKGY-KPKJPENVSA-N
MW345.32 g/mol
LogP2.89
Rot. Bonds4

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

4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (PubChem CID 6196567) has the molecular formula C18H11N5O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
PubChem CID6196567
Molecular FormulaC18H11N5O3
Molecular Weight345.32 g/mol
Exact Mass345.09
IUPAC Name4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H11N5O3/c19-8-12(16-14(9-20)17(21)23-22-16)7-13-5-6-15(26-13)10-1-3-11(4-2-10)18(24)25/h1-7H,(H,24,25)(H3,21,22,23)/b12-7+
InChIKeyGJJDTRONDVQKGY-KPKJPENVSA-N
XLogP2.89
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)furan-2-yl)vinyl)-1H-pyrazole-4-carbonitrile
CID 5291130
3-amino-5-[(Z)-1-cyano-2-[5-(4-methyl-2-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile
CID 44588749
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
4-[5-[2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzenesulfonamide
CID 3726323
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid (CID 6196567) is 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
The InChIKey is GJJDTRONDVQKGY-KPKJPENVSA-N. The full InChI is InChI=1S/C18H11N5O3/c19-8-12(16-14(9-20)17(21)23-22-16)7-13-5-6-15(26-13)10-1-3-11(4-2-10)18(24)25/h1-7H,(H,24,25)(H3,21,22,23)/b12-7+.
What are the key properties of 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid has a molecular weight of 345.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).