4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one

C14H23N3O2 — CID 164631890

IUPAC4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one
SMILESCCOCCCC(=O)N1Cc2cn[nH]c2C[C@H](C)C1
InChIInChI=1S/C14H23N3O2/c1-3-19-6-4-5-14(18)17-9-11(2)7-13-12(10-17)8-15-16-13/h8,11H,3-7,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyMIKKJFWFHHNLOA-NSHDSACASA-N
MW265.36 g/mol
LogP1.75
Rot. Bonds5

About 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one

4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one (PubChem CID 164631890) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one
PubChem CID164631890
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one
SMILESCCOCCCC(=O)N1Cc2cn[nH]c2C[C@H](C)C1
InChIInChI=1S/C14H23N3O2/c1-3-19-6-4-5-14(18)17-9-11(2)7-13-12(10-17)8-15-16-13/h8,11H,3-7,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyMIKKJFWFHHNLOA-NSHDSACASA-N
XLogP1.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one (CID 164631890) is 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one is CCOCCCC(=O)N1Cc2cn[nH]c2C[C@H](C)C1.
What is the InChIKey of 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one?
The InChIKey is MIKKJFWFHHNLOA-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-19-6-4-5-14(18)17-9-11(2)7-13-12(10-17)8-15-16-13/h8,11H,3-7,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one?
4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one has a molecular weight of 265.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(7S)-7-methyl-4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-yl]butan-1-one is sourced from PubChem (CID 164631890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).