6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

C19H25N3O — CID 154569743

IUPAC6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCN(CC2CCCOC2)CC3)cc1
InChIInChI=1S/C19H25N3O/c1-2-6-16(7-3-1)19-17-8-10-22(11-9-18(17)20-21-19)13-15-5-4-12-23-14-15/h1-3,6-7,15H,4-5,8-14H2,(H,20,21)
InChIKeyGLPSHRKTHRMVPJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.90
Rot. Bonds3

About 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (PubChem CID 154569743) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
PubChem CID154569743
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESc1ccc(-c2n[nH]c3c2CCN(CC2CCCOC2)CC3)cc1
InChIInChI=1S/C19H25N3O/c1-2-6-16(7-3-1)19-17-8-10-22(11-9-18(17)20-21-19)13-15-5-4-12-23-14-15/h1-3,6-7,15H,4-5,8-14H2,(H,20,21)
InChIKeyGLPSHRKTHRMVPJ-UHFFFAOYSA-N
XLogP2.90
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
CID 154569415
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
3-(4-tert-butylphenyl)-5-(oxolan-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 45241472
4-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 124758734
4-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-3-phenyl-1H-pyridazin-6-one
CID 91834549
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155505818
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
5-[[4-(oxolan-3-ylmethyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 78896828
1-(oxan-3-ylmethyl)pyrrolidine
CID 91805344
1-(oxan-3-ylmethyl)-4-phenylpiperidin-4-ol
CID 91840019
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The IUPAC name of 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (CID 154569743) is 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is c1ccc(-c2n[nH]c3c2CCN(CC2CCCOC2)CC3)cc1.
What is the InChIKey of 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The InChIKey is GLPSHRKTHRMVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-2-6-16(7-3-1)19-17-8-10-22(11-9-18(17)20-21-19)13-15-5-4-12-23-14-15/h1-3,6-7,15H,4-5,8-14H2,(H,20,21).
What are the key properties of 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine has a molecular weight of 311.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 154569743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).