methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate

C13H21N3O3 — CID 20672128

IUPACmethyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c2c(c1=O)CC(C)N(C)C(C)C2
InChIInChI=1S/C13H21N3O3/c1-8-5-10-11(6-9(2)15(8)3)14-16(13(10)18)7-12(17)19-4/h8-9,14H,5-7H2,1-4H3
InChIKeyVYIVFEALSWRUNS-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.16
Rot. Bonds2

About methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate

methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate (PubChem CID 20672128) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate
PubChem CID20672128
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c2c(c1=O)CC(C)N(C)C(C)C2
InChIInChI=1S/C13H21N3O3/c1-8-5-10-11(6-9(2)15(8)3)14-16(13(10)18)7-12(17)19-4/h8-9,14H,5-7H2,1-4H3
InChIKeyVYIVFEALSWRUNS-UHFFFAOYSA-N
XLogP0.16
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate?
The IUPAC name of methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate (CID 20672128) is methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate.
What is the SMILES notation for methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate?
The canonical SMILES for methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate is COC(=O)Cn1[nH]c2c(c1=O)CC(C)N(C)C(C)C2.
What is the InChIKey of methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate?
The InChIKey is VYIVFEALSWRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-5-10-11(6-9(2)15(8)3)14-16(13(10)18)7-12(17)19-4/h8-9,14H,5-7H2,1-4H3.
What are the key properties of methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate?
methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate has a molecular weight of 267.33 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6,7-trimethyl-3-oxo-4,5,7,8-tetrahydro-1H-pyrazolo[3,4-d]azepin-2-yl)acetate is sourced from PubChem (CID 20672128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).