(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C17H23N3O2 — CID 97463317

IUPAC(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(Cc2ccc(OC)cc2)Cc2ccnn2C1
InChIInChI=1S/C17H23N3O2/c1-21-13-15-10-19(12-16-7-8-18-20(16)11-15)9-14-3-5-17(22-2)6-4-14/h3-8,15H,9-13H2,1-2H3/t15-/m0/s1
InChIKeyJATCDXQSKLVZHR-HNNXBMFYSA-N
MW301.39 g/mol
LogP2.17
Rot. Bonds5

About (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 97463317) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID97463317
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCOC[C@H]1CN(Cc2ccc(OC)cc2)Cc2ccnn2C1
InChIInChI=1S/C17H23N3O2/c1-21-13-15-10-19(12-16-7-8-18-20(16)11-15)9-14-3-5-17(22-2)6-4-14/h3-8,15H,9-13H2,1-2H3/t15-/m0/s1
InChIKeyJATCDXQSKLVZHR-HNNXBMFYSA-N
XLogP2.17
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(methoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463309
2-[(7R)-5-[(3,5-dimethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylethanamine
CID 124819212
(7R)-7-(ethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381865
N-[[5-[(4-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131663081
7-(ethoxymethyl)-5-[(5-methylfuran-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131644437
(7R)-7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463588
7-(ethoxymethyl)-5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131647388
N-[[5-[(3,4-difluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131656327
2-[[5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 131656833
5-[(1-methylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131640134
(7S)-7-(ethoxymethyl)-5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463343
5-(benzenesulfonyl)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 134076147

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 97463317) is (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is COC[C@H]1CN(Cc2ccc(OC)cc2)Cc2ccnn2C1.
What is the InChIKey of (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is JATCDXQSKLVZHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-21-13-15-10-19(12-16-7-8-18-20(16)11-15)9-14-3-5-17(22-2)6-4-14/h3-8,15H,9-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 301.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97463317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).