2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one

C14H23N3O — CID 73440516

IUPAC2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCCc2c(cnn2C)C1
InChIInChI=1S/C14H23N3O/c1-4-11(5-2)14(18)17-8-6-7-13-12(10-17)9-15-16(13)3/h9,11H,4-8,10H2,1-3H3
InChIKeyDAVAIMXOYSNFBC-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.13
Rot. Bonds3

About 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one

2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one (PubChem CID 73440516) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one
PubChem CID73440516
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one
SMILESCCC(CC)C(=O)N1CCCc2c(cnn2C)C1
InChIInChI=1S/C14H23N3O/c1-4-11(5-2)14(18)17-8-6-7-13-12(10-17)9-15-16(13)3/h9,11H,4-8,10H2,1-3H3
InChIKeyDAVAIMXOYSNFBC-UHFFFAOYSA-N
XLogP2.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one?
The IUPAC name of 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one (CID 73440516) is 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one is CCC(CC)C(=O)N1CCCc2c(cnn2C)C1.
What is the InChIKey of 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one?
The InChIKey is DAVAIMXOYSNFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-11(5-2)14(18)17-8-6-7-13-12(10-17)9-15-16(13)3/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one?
2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one has a molecular weight of 249.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)butan-1-one is sourced from PubChem (CID 73440516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).