6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole

C20H24Cl2N2O2 — CID 138457786

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCCC1(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1
InChIInChI=1S/C20H24Cl2N2O2/c1-4-20(7-8-20)19-12-6-5-11(9-13(12)23-24-19)16-17(21)14(25-2)10-15(26-3)18(16)22/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyCLYYEYSCBIIBRY-UHFFFAOYSA-N
MW395.33 g/mol
LogP5.45
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole

6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 138457786) has the molecular formula C20H24Cl2N2O2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole
PubChem CID138457786
Molecular FormulaC20H24Cl2N2O2
Molecular Weight395.33 g/mol
Exact Mass394.12
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole
SMILESCCC1(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1
InChIInChI=1S/C20H24Cl2N2O2/c1-4-20(7-8-20)19-12-6-5-11(9-13(12)23-24-19)16-17(21)14(25-2)10-15(26-3)18(16)22/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyCLYYEYSCBIIBRY-UHFFFAOYSA-N
XLogP5.45
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole (CID 138457786) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole is CCC1(c2n[nH]c3c2CCC(c2c(Cl)c(OC)cc(OC)c2Cl)C3)CC1.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is CLYYEYSCBIIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2/c1-4-20(7-8-20)19-12-6-5-11(9-13(12)23-24-19)16-17(21)14(25-2)10-15(26-3)18(16)22/h10-11H,4-9H2,1-3H3,(H,23,24).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 395.33 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-(1-ethylcyclopropyl)-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 138457786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).