6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide

C34H26FN5O — CID 68935510

IUPAC6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide
SMILESNNC(=O)c1cc2c(/C=C/c3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H26FN5O/c35-30-22-32-29(21-28(30)33(41)38-36)31(19-18-24-11-10-20-37-23-24)39-40(32)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,36H2,(H,38,41)/b19-18+
InChIKeyIJTCAJJTCKTSCG-VHEBQXMUSA-N
MW539.61 g/mol
LogP6.18
Rot. Bonds7

About 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide

6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide (PubChem CID 68935510) has the molecular formula C34H26FN5O and a molecular weight of 539.61 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide.

Molecular Properties

Compound Name6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide
PubChem CID68935510
Molecular FormulaC34H26FN5O
Molecular Weight539.61 g/mol
Exact Mass539.21
IUPAC Name6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide
SMILESNNC(=O)c1cc2c(/C=C/c3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C34H26FN5O/c35-30-22-32-29(21-28(30)33(41)38-36)31(19-18-24-11-10-20-37-23-24)39-40(32)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,36H2,(H,38,41)/b19-18+
InChIKeyIJTCAJJTCKTSCG-VHEBQXMUSA-N
XLogP6.18
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide?
The IUPAC name of 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide (CID 68935510) is 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide.
What is the SMILES notation for 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide?
The canonical SMILES for 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide is NNC(=O)c1cc2c(/C=C/c3cccnc3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide?
The InChIKey is IJTCAJJTCKTSCG-VHEBQXMUSA-N. The full InChI is InChI=1S/C34H26FN5O/c35-30-22-32-29(21-28(30)33(41)38-36)31(19-18-24-11-10-20-37-23-24)39-40(32)34(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-23H,36H2,(H,38,41)/b19-18+.
What are the key properties of 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide?
6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide has a molecular weight of 539.61 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-2-pyridin-3-ylethenyl]-1-tritylindazole-5-carbohydrazide is sourced from PubChem (CID 68935510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).