4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid

C24H16ClN3O2 — CID 122446951

IUPAC4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1nn(Cc2ccccc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16ClN3O2/c25-20-10-11-21-22(12-19(14-26)17-6-8-18(9-7-17)24(29)30)27-28(23(21)13-20)15-16-4-2-1-3-5-16/h1-13H,15H2,(H,29,30)/b19-12+
InChIKeyTVBBSRGGNPOWLI-XDHOZWIPSA-N
MW413.86 g/mol
LogP5.50
Rot. Bonds5

About 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid

4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid (PubChem CID 122446951) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid
PubChem CID122446951
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1nn(Cc2ccccc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H16ClN3O2/c25-20-10-11-21-22(12-19(14-26)17-6-8-18(9-7-17)24(29)30)27-28(23(21)13-20)15-16-4-2-1-3-5-16/h1-13H,15H2,(H,29,30)/b19-12+
InChIKeyTVBBSRGGNPOWLI-XDHOZWIPSA-N
XLogP5.50
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid (CID 122446951) is 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid is N#C/C(=C\c1nn(Cc2ccccc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid?
The InChIKey is TVBBSRGGNPOWLI-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c25-20-10-11-21-22(12-19(14-26)17-6-8-18(9-7-17)24(29)30)27-28(23(21)13-20)15-16-4-2-1-3-5-16/h1-13H,15H2,(H,29,30)/b19-12+.
What are the key properties of 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid?
4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid has a molecular weight of 413.86 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1-benzyl-6-chloroindazol-3-yl)-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 122446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).