3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole

C19H14Cl2FN3O3 — CID 18364645

IUPAC3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1ccccc1Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C19H14Cl2FN3O3/c20-12-9-13(22)16(24-19(21)11-5-1-2-6-14(11)23-24)10-18(12)28-17-8-4-3-7-15(17)25(26)27/h3-4,7-10H,1-2,5-6H2
InChIKeyGGQZHCJEBSEEAA-UHFFFAOYSA-N
MW422.24 g/mol
LogP5.90
Rot. Bonds4

About 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole

3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole (PubChem CID 18364645) has the molecular formula C19H14Cl2FN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole
PubChem CID18364645
Molecular FormulaC19H14Cl2FN3O3
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Name3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESO=[N+]([O-])c1ccccc1Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C19H14Cl2FN3O3/c20-12-9-13(22)16(24-19(21)11-5-1-2-6-14(11)23-24)10-18(12)28-17-8-4-3-7-15(17)25(26)27/h3-4,7-10H,1-2,5-6H2
InChIKeyGGQZHCJEBSEEAA-UHFFFAOYSA-N
XLogP5.90
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole (CID 18364645) is 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole is O=[N+]([O-])c1ccccc1Oc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is GGQZHCJEBSEEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O3/c20-12-9-13(22)16(24-19(21)11-5-1-2-6-14(11)23-24)10-18(12)28-17-8-4-3-7-15(17)25(26)27/h3-4,7-10H,1-2,5-6H2.
What are the key properties of 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole?
3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 422.24 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 18364645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).