2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone

C11H17N3O2 — CID 118491653

IUPAC2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCc2n[nH]c(C)c2C1
InChIInChI=1S/C11H17N3O2/c1-8-9-6-14(11(15)7-16-2)5-3-4-10(9)13-12-8/h3-7H2,1-2H3,(H,12,13)
InChIKeyOROYFSOISGWIJG-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.64
Rot. Bonds2

About 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone

2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone (PubChem CID 118491653) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone
PubChem CID118491653
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCc2n[nH]c(C)c2C1
InChIInChI=1S/C11H17N3O2/c1-8-9-6-14(11(15)7-16-2)5-3-4-10(9)13-12-8/h3-7H2,1-2H3,(H,12,13)
InChIKeyOROYFSOISGWIJG-UHFFFAOYSA-N
XLogP0.64
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The IUPAC name of 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone (CID 118491653) is 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone is COCC(=O)N1CCCc2n[nH]c(C)c2C1.
What is the InChIKey of 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The InChIKey is OROYFSOISGWIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-9-6-14(11(15)7-16-2)5-3-4-10(9)13-12-8/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone has a molecular weight of 223.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(3-methyl-4,6,7,8-tetrahydro-2H-pyrazolo[4,3-c]azepin-5-yl)ethanone is sourced from PubChem (CID 118491653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).