1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole

C15H9ClFN3 — CID 59148148

IUPAC1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole
SMILES[C-]#[N+]c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C15H9ClFN3/c1-18-14-6-11-8-19-20(15(11)7-13(14)17)9-10-2-4-12(16)5-3-10/h2-8H,9H2
InChIKeyUJCSGSYDPLBQBM-UHFFFAOYSA-N
MW285.71 g/mol
LogP4.43
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole

1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole (PubChem CID 59148148) has the molecular formula C15H9ClFN3 and a molecular weight of 285.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole
PubChem CID59148148
Molecular FormulaC15H9ClFN3
Molecular Weight285.71 g/mol
Exact Mass285.05
IUPAC Name1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole
SMILES[C-]#[N+]c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C15H9ClFN3/c1-18-14-6-11-8-19-20(15(11)7-13(14)17)9-10-2-4-12(16)5-3-10/h2-8H,9H2
InChIKeyUJCSGSYDPLBQBM-UHFFFAOYSA-N
XLogP4.43
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole (CID 59148148) is 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole is [C-]#[N+]c1cc2cnn(Cc3ccc(Cl)cc3)c2cc1F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole?
The InChIKey is UJCSGSYDPLBQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN3/c1-18-14-6-11-8-19-20(15(11)7-13(14)17)9-10-2-4-12(16)5-3-10/h2-8H,9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole?
1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole has a molecular weight of 285.71 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-6-fluoro-5-isocyanoindazole is sourced from PubChem (CID 59148148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).