2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one

C19H25N3O3 — CID 66667563

IUPAC2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
SMILESCOCCCN1CCCC(=O)c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C19H25N3O3/c1-24-12-4-11-21-10-3-5-18(23)17-14-22(20-19(17)21)13-15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyGCVAPSTVXZDVQH-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.76
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one

2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one (PubChem CID 66667563) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
PubChem CID66667563
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
SMILESCOCCCN1CCCC(=O)c2cn(Cc3ccc(OC)cc3)nc21
InChIInChI=1S/C19H25N3O3/c1-24-12-4-11-21-10-3-5-18(23)17-14-22(20-19(17)21)13-15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyGCVAPSTVXZDVQH-UHFFFAOYSA-N
XLogP2.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one (CID 66667563) is 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one is COCCCN1CCCC(=O)c2cn(Cc3ccc(OC)cc3)nc21.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one?
The InChIKey is GCVAPSTVXZDVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-24-12-4-11-21-10-3-5-18(23)17-14-22(20-19(17)21)13-15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one?
2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one has a molecular weight of 343.43 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one is sourced from PubChem (CID 66667563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).