5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole

C18H12FN5O4 — CID 175270638

IUPAC5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole
SMILESO=[N+]([O-])c1ccc(Oc2cc3cnn(C4CO4)c3cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C18H12FN5O4/c19-14-4-12(24(25)26)1-2-16(14)28-17-3-10-8-22-23(18-9-27-18)15(10)5-13(17)11-6-20-21-7-11/h1-8,18H,9H2,(H,20,21)
InChIKeySHXQWQSTMUQRRJ-UHFFFAOYSA-N
MW381.32 g/mol
LogP3.79
Rot. Bonds5

About 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole

5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole (PubChem CID 175270638) has the molecular formula C18H12FN5O4 and a molecular weight of 381.32 g/mol. Its IUPAC name is 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Name5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole
PubChem CID175270638
Molecular FormulaC18H12FN5O4
Molecular Weight381.32 g/mol
Exact Mass381.09
IUPAC Name5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole
SMILESO=[N+]([O-])c1ccc(Oc2cc3cnn(C4CO4)c3cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C18H12FN5O4/c19-14-4-12(24(25)26)1-2-16(14)28-17-3-10-8-22-23(18-9-27-18)15(10)5-13(17)11-6-20-21-7-11/h1-8,18H,9H2,(H,20,21)
InChIKeySHXQWQSTMUQRRJ-UHFFFAOYSA-N
XLogP3.79
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole?
The IUPAC name of 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole (CID 175270638) is 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole is O=[N+]([O-])c1ccc(Oc2cc3cnn(C4CO4)c3cc2-c2cn[nH]c2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole?
The InChIKey is SHXQWQSTMUQRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O4/c19-14-4-12(24(25)26)1-2-16(14)28-17-3-10-8-22-23(18-9-27-18)15(10)5-13(17)11-6-20-21-7-11/h1-8,18H,9H2,(H,20,21).
What are the key properties of 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole?
5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole has a molecular weight of 381.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-nitrophenoxy)-1-(oxiran-2-yl)-6-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 175270638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).