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

C15H15Cl2FN2O2 — CID 70461309

IUPAC3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESCOCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H15Cl2FN2O2/c1-21-8-22-14-7-13(11(18)6-10(14)16)20-15(17)9-4-2-3-5-12(9)19-20/h6-7H,2-5,8H2,1H3
InChIKeyBFRBXHAKNWOVHW-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.18
Rot. Bonds4

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

3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole (PubChem CID 70461309) has the molecular formula C15H15Cl2FN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole
PubChem CID70461309
Molecular FormulaC15H15Cl2FN2O2
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole
SMILESCOCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
InChIInChI=1S/C15H15Cl2FN2O2/c1-21-8-22-14-7-13(11(18)6-10(14)16)20-15(17)9-4-2-3-5-12(9)19-20/h6-7H,2-5,8H2,1H3
InChIKeyBFRBXHAKNWOVHW-UHFFFAOYSA-N
XLogP4.18
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole (CID 70461309) is 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole is COCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl.
What is the InChIKey of 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
The InChIKey is BFRBXHAKNWOVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN2O2/c1-21-8-22-14-7-13(11(18)6-10(14)16)20-15(17)9-4-2-3-5-12(9)19-20/h6-7H,2-5,8H2,1H3.
What are the key properties of 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole?
3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole has a molecular weight of 345.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 70461309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).