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

C17H17Cl2FN2O — CID 11337196

IUPAC3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESC=C(C)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O/c1-10(2)9-23-16-8-15(13(20)7-12(16)18)22-17(19)11-5-3-4-6-14(11)21-22/h7-8H,1,3-6,9H2,2H3
InChIKeyUBFRGVLCQSZRCM-UHFFFAOYSA-N
MW355.24 g/mol
LogP5.15
Rot. Bonds4

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

3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole (PubChem CID 11337196) has the molecular formula C17H17Cl2FN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole
PubChem CID11337196
Molecular FormulaC17H17Cl2FN2O
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESC=C(C)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C17H17Cl2FN2O/c1-10(2)9-23-16-8-15(13(20)7-12(16)18)22-17(19)11-5-3-4-6-14(11)21-22/h7-8H,1,3-6,9H2,2H3
InChIKeyUBFRGVLCQSZRCM-UHFFFAOYSA-N
XLogP5.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.24
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole (CID 11337196) is 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole is C=C(C)COc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is UBFRGVLCQSZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O/c1-10(2)9-23-16-8-15(13(20)7-12(16)18)22-17(19)11-5-3-4-6-14(11)21-22/h7-8H,1,3-6,9H2,2H3.
What are the key properties of 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole?
3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 355.24 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 11337196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).