methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

C16H16Cl2N2O2 — CID 97246984

IUPACmethyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(cnn2Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H16Cl2N2O2/c1-22-16(21)10-5-6-15-11(7-10)8-19-20(15)9-12-13(17)3-2-4-14(12)18/h2-4,8,10H,5-7,9H2,1H3/t10-/m1/s1
InChIKeyUNRNBWFHWZDISP-SNVBAGLBSA-N
MW339.22 g/mol
LogP3.52
Rot. Bonds3

About methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate

methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 97246984) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID97246984
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Namemethyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCOC(=O)[C@@H]1CCc2c(cnn2Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C16H16Cl2N2O2/c1-22-16(21)10-5-6-15-11(7-10)8-19-20(15)9-12-13(17)3-2-4-14(12)18/h2-4,8,10H,5-7,9H2,1H3/t10-/m1/s1
InChIKeyUNRNBWFHWZDISP-SNVBAGLBSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 97246984) is methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is COC(=O)[C@@H]1CCc2c(cnn2Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is UNRNBWFHWZDISP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-22-16(21)10-5-6-15-11(7-10)8-19-20(15)9-12-13(17)3-2-4-14(12)18/h2-4,8,10H,5-7,9H2,1H3/t10-/m1/s1.
What are the key properties of methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate?
methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 97246984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).