[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate

C19H15Cl2N3O2 — CID 118120871

IUPAC[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate
SMILESCC(=O)OC(C#N)c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C19H15Cl2N3O2/c1-11-14-7-6-13(19(9-22)26-12(2)25)8-18(14)24(23-11)10-15-16(20)4-3-5-17(15)21/h3-8,19H,10H2,1-2H3
InChIKeyIAVAZIPLTAKGTJ-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.83
Rot. Bonds4

About [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate

[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate (PubChem CID 118120871) has the molecular formula C19H15Cl2N3O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate.

Molecular Properties

Compound Name[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate
PubChem CID118120871
Molecular FormulaC19H15Cl2N3O2
Molecular Weight388.25 g/mol
Exact Mass387.05
IUPAC Name[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate
SMILESCC(=O)OC(C#N)c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C19H15Cl2N3O2/c1-11-14-7-6-13(19(9-22)26-12(2)25)8-18(14)24(23-11)10-15-16(20)4-3-5-17(15)21/h3-8,19H,10H2,1-2H3
InChIKeyIAVAZIPLTAKGTJ-UHFFFAOYSA-N
XLogP4.83
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate?
The IUPAC name of [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate (CID 118120871) is [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate.
What is the SMILES notation for [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate?
The canonical SMILES for [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate is CC(=O)OC(C#N)c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1.
What is the InChIKey of [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate?
The InChIKey is IAVAZIPLTAKGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2/c1-11-14-7-6-13(19(9-22)26-12(2)25)8-18(14)24(23-11)10-15-16(20)4-3-5-17(15)21/h3-8,19H,10H2,1-2H3.
What are the key properties of [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate?
[cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate has a molecular weight of 388.25 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]methyl] acetate is sourced from PubChem (CID 118120871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).