tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate

C18H16FN3O4 — CID 22260879

IUPACtert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16FN3O4/c1-18(2,3)26-17(23)21-15-8-7-13(22(24)25)10-14(15)16(20-21)11-5-4-6-12(19)9-11/h4-10H,1-3H3
InChIKeyPKCHZYGZIBOIAT-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate

tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate (PubChem CID 22260879) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate
PubChem CID22260879
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Nametert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H16FN3O4/c1-18(2,3)26-17(23)21-15-8-7-13(22(24)25)10-14(15)16(20-21)11-5-4-6-12(19)9-11/h4-10H,1-3H3
InChIKeyPKCHZYGZIBOIAT-UHFFFAOYSA-N
XLogP4.53
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate (CID 22260879) is tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate?
The InChIKey is PKCHZYGZIBOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-18(2,3)26-17(23)21-15-8-7-13(22(24)25)10-14(15)16(20-21)11-5-4-6-12(19)9-11/h4-10H,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate?
tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate has a molecular weight of 357.34 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylate is sourced from PubChem (CID 22260879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).