methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate

C17H21N3O2 — CID 82592660

IUPACmethyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(C)c3c2CCCC3N)cc1
InChIInChI=1S/C17H21N3O2/c1-11-17-14(18)4-3-5-15(17)20(19-11)13-8-6-12(7-9-13)10-16(21)22-2/h6-9,14H,3-5,10,18H2,1-2H3
InChIKeyVLNAACDESLJVAB-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate

methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate (PubChem CID 82592660) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate
PubChem CID82592660
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(-n2nc(C)c3c2CCCC3N)cc1
InChIInChI=1S/C17H21N3O2/c1-11-17-14(18)4-3-5-15(17)20(19-11)13-8-6-12(7-9-13)10-16(21)22-2/h6-9,14H,3-5,10,18H2,1-2H3
InChIKeyVLNAACDESLJVAB-UHFFFAOYSA-N
XLogP2.23
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate (CID 82592660) is methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate is COC(=O)Cc1ccc(-n2nc(C)c3c2CCCC3N)cc1.
What is the InChIKey of methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate?
The InChIKey is VLNAACDESLJVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-17-14(18)4-3-5-15(17)20(19-11)13-8-6-12(7-9-13)10-16(21)22-2/h6-9,14H,3-5,10,18H2,1-2H3.
What are the key properties of methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate?
methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate has a molecular weight of 299.37 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-amino-3-methyl-4,5,6,7-tetrahydroindazol-1-yl)phenyl]acetate is sourced from PubChem (CID 82592660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).