[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate

C19H16Cl2N6O2 — CID 118120943

IUPAC[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate
SMILESCC(=O)OC(c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1)c1nn[nH]n1
InChIInChI=1S/C19H16Cl2N6O2/c1-10-13-7-6-12(18(29-11(2)28)19-22-25-26-23-19)8-17(13)27(24-10)9-14-15(20)4-3-5-16(14)21/h3-8,18H,9H2,1-2H3,(H,22,23,25,26)
InChIKeyBSNWLCZRRFKUDS-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.87
Rot. Bonds5

About [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate

[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate (PubChem CID 118120943) has the molecular formula C19H16Cl2N6O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate.

Molecular Properties

Compound Name[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate
PubChem CID118120943
Molecular FormulaC19H16Cl2N6O2
Molecular Weight431.28 g/mol
Exact Mass430.07
IUPAC Name[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate
SMILESCC(=O)OC(c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1)c1nn[nH]n1
InChIInChI=1S/C19H16Cl2N6O2/c1-10-13-7-6-12(18(29-11(2)28)19-22-25-26-23-19)8-17(13)27(24-10)9-14-15(20)4-3-5-16(14)21/h3-8,18H,9H2,1-2H3,(H,22,23,25,26)
InChIKeyBSNWLCZRRFKUDS-UHFFFAOYSA-N
XLogP3.87
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate?
The IUPAC name of [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate (CID 118120943) is [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate.
What is the SMILES notation for [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate?
The canonical SMILES for [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate is CC(=O)OC(c1ccc2c(C)nn(Cc3c(Cl)cccc3Cl)c2c1)c1nn[nH]n1.
What is the InChIKey of [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate?
The InChIKey is BSNWLCZRRFKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O2/c1-10-13-7-6-12(18(29-11(2)28)19-22-25-26-23-19)8-17(13)27(24-10)9-14-15(20)4-3-5-16(14)21/h3-8,18H,9H2,1-2H3,(H,22,23,25,26).
What are the key properties of [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate?
[[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate has a molecular weight of 431.28 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[(2,6-dichlorophenyl)methyl]-3-methylindazol-6-yl]-(2H-tetrazol-5-yl)methyl] acetate is sourced from PubChem (CID 118120943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).