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

C13H21N3O2 — CID 118489281

IUPAC2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C13H21N3O2/c1-9(2)13-10-7-16(12(17)8-18-3)6-4-5-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyAUADRUMLUCJTFK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.45
Rot. Bonds3

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

2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone (PubChem CID 118489281) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone.

Molecular Properties

Compound Name2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone
PubChem CID118489281
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone
SMILESCOCC(=O)N1CCCc2[nH]nc(C(C)C)c2C1
InChIInChI=1S/C13H21N3O2/c1-9(2)13-10-7-16(12(17)8-18-3)6-4-5-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyAUADRUMLUCJTFK-UHFFFAOYSA-N
XLogP1.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.45
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-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The IUPAC name of 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone (CID 118489281) is 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone.
What is the SMILES notation for 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The canonical SMILES for 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone is COCC(=O)N1CCCc2[nH]nc(C(C)C)c2C1.
What is the InChIKey of 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
The InChIKey is AUADRUMLUCJTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)13-10-7-16(12(17)8-18-3)6-4-5-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone?
2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone has a molecular weight of 251.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone is sourced from PubChem (CID 118489281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).