1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol

C19H23N3O2 — CID 136562976

IUPAC1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol
SMILESCC1(C)Cc2[nH]ncc2CN(CC(O)c2cc3ccccc3o2)C1
InChIInChI=1S/C19H23N3O2/c1-19(2)8-15-14(9-20-21-15)10-22(12-19)11-16(23)18-7-13-5-3-4-6-17(13)24-18/h3-7,9,16,23H,8,10-12H2,1-2H3,(H,20,21)
InChIKeyHLBQFPIPZUUMIJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.27
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol

1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol (PubChem CID 136562976) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol
PubChem CID136562976
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol
SMILESCC1(C)Cc2[nH]ncc2CN(CC(O)c2cc3ccccc3o2)C1
InChIInChI=1S/C19H23N3O2/c1-19(2)8-15-14(9-20-21-15)10-22(12-19)11-16(23)18-7-13-5-3-4-6-17(13)24-18/h3-7,9,16,23H,8,10-12H2,1-2H3,(H,20,21)
InChIKeyHLBQFPIPZUUMIJ-UHFFFAOYSA-N
XLogP3.27
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol (CID 136562976) is 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol is CC1(C)Cc2[nH]ncc2CN(CC(O)c2cc3ccccc3o2)C1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol?
The InChIKey is HLBQFPIPZUUMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2)8-15-14(9-20-21-15)10-22(12-19)11-16(23)18-7-13-5-3-4-6-17(13)24-18/h3-7,9,16,23H,8,10-12H2,1-2H3,(H,20,21).
What are the key properties of 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol?
1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol has a molecular weight of 325.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-(7,7-dimethyl-1,4,6,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanol is sourced from PubChem (CID 136562976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).