3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole

C18H21N5O2 — CID 154571853

IUPAC3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole
SMILESCOCc1noc(CN2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C18H21N5O2/c1-24-12-16-19-17(25-22-16)11-23-9-7-14-15(8-10-23)20-21-18(14)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,20,21)
InChIKeyUIEGYNRTGLRXPR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.21
Rot. Bonds5

About 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole

3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole (PubChem CID 154571853) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole
PubChem CID154571853
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole
SMILESCOCc1noc(CN2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C18H21N5O2/c1-24-12-16-19-17(25-22-16)11-23-9-7-14-15(8-10-23)20-21-18(14)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,20,21)
InChIKeyUIEGYNRTGLRXPR-UHFFFAOYSA-N
XLogP2.21
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
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CID 154568126
3-(methoxymethyl)-5-[[4-(1H-pyrrol-3-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 99826427
5-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 133455374
6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155505818
3-(methoxymethyl)-5-(4,6,7,8-tetrahydro-1H-pyrazolo[4,5-c]azepin-5-ylmethyl)-1,2,4-oxadiazole
CID 154763832
5-[[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 29149761
3-(methoxymethyl)-5-[[4-[(5-methyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 91661796
3-(methoxymethyl)-5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,2,4-oxadiazole
CID 72889845
2-methoxy-1-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 86924494
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(pyridine-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 166613110
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole (CID 154571853) is 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole is COCc1noc(CN2CCc3[nH]nc(-c4ccccc4)c3CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is UIEGYNRTGLRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-12-16-19-17(25-22-16)11-23-9-7-14-15(8-10-23)20-21-18(14)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,20,21).
What are the key properties of 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole?
3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 339.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154571853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).