3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole

C16H13Cl2FN2O — CID 13373356

IUPAC3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole
SMILESC#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2
InChIKeySKHORAKBOXLMHT-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.21
Rot. Bonds3

About 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole

3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole (PubChem CID 13373356) has the molecular formula C16H13Cl2FN2O and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole
PubChem CID13373356
Molecular FormulaC16H13Cl2FN2O
Molecular Weight339.20 g/mol
Exact Mass338.04
IUPAC Name3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole
SMILESC#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2
InChIKeySKHORAKBOXLMHT-UHFFFAOYSA-N
XLogP4.21
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_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-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole (CID 13373356) is 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole is C#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is SKHORAKBOXLMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2.
What are the key properties of 3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole?
3-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 339.20 g/mol, XLogP of 4.21, 3 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-prop-2-ynoxyphenyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 13373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).