2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline

C21H21Cl2N3O2 — CID 138457763

IUPAC2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline
SMILESCOc1cc(OC)c(Cl)c(C2CCc3c(-c4ccccc4N)n[nH]c3C2)c1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-27-16-10-17(28-2)20(23)18(19(16)22)11-7-8-13-15(9-11)25-26-21(13)12-5-3-4-6-14(12)24/h3-6,10-11H,7-9,24H2,1-2H3,(H,25,26)
InChIKeyQIMVZWCCLKEFEA-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.26
Rot. Bonds4

About 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline

2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline (PubChem CID 138457763) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline.

Molecular Properties

Compound Name2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline
PubChem CID138457763
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC Name2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline
SMILESCOc1cc(OC)c(Cl)c(C2CCc3c(-c4ccccc4N)n[nH]c3C2)c1Cl
InChIInChI=1S/C21H21Cl2N3O2/c1-27-16-10-17(28-2)20(23)18(19(16)22)11-7-8-13-15(9-11)25-26-21(13)12-5-3-4-6-14(12)24/h3-6,10-11H,7-9,24H2,1-2H3,(H,25,26)
InChIKeyQIMVZWCCLKEFEA-UHFFFAOYSA-N
XLogP5.26
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline?
The IUPAC name of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline (CID 138457763) is 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline.
What is the SMILES notation for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline?
The canonical SMILES for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline is COc1cc(OC)c(Cl)c(C2CCc3c(-c4ccccc4N)n[nH]c3C2)c1Cl.
What is the InChIKey of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline?
The InChIKey is QIMVZWCCLKEFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-27-16-10-17(28-2)20(23)18(19(16)22)11-7-8-13-15(9-11)25-26-21(13)12-5-3-4-6-14(12)24/h3-6,10-11H,7-9,24H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline?
2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline has a molecular weight of 418.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]aniline is sourced from PubChem (CID 138457763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).