1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone

C15H23N3O2 — CID 110226288

IUPAC1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)CC1CCCCO1)C2
InChIInChI=1S/C15H23N3O2/c1-17-14-6-4-7-18(11-12(14)10-16-17)15(19)9-13-5-2-3-8-20-13/h10,13H,2-9,11H2,1H3
InChIKeyRNHGHPGFFLXVHL-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.65
Rot. Bonds2

About 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone

1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone (PubChem CID 110226288) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone
PubChem CID110226288
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone
SMILESCn1ncc2c1CCCN(C(=O)CC1CCCCO1)C2
InChIInChI=1S/C15H23N3O2/c1-17-14-6-4-7-18(11-12(14)10-16-17)15(19)9-13-5-2-3-8-20-13/h10,13H,2-9,11H2,1H3
InChIKeyRNHGHPGFFLXVHL-UHFFFAOYSA-N
XLogP1.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone (CID 110226288) is 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone is Cn1ncc2c1CCCN(C(=O)CC1CCCCO1)C2.
What is the InChIKey of 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone?
The InChIKey is RNHGHPGFFLXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-14-6-4-7-18(11-12(14)10-16-17)15(19)9-13-5-2-3-8-20-13/h10,13H,2-9,11H2,1H3.
What are the key properties of 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone?
1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone has a molecular weight of 277.37 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-2-(oxan-2-yl)ethanone is sourced from PubChem (CID 110226288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).