(E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C₅₁H₉₂Cl₂N₁₄O₃S — CID 177033493

About (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

(E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 177033493) has the molecular formula C₅₁H₉₂Cl₂N₁₄O₃S and a molecular weight of 1052.36 g/mol. Its IUPAC name is (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

• Compound Name: (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
• PubChem CID: 177033493
• Molecular Formula: C₅₁H₉₂Cl₂N₁₄O₃S
• Molecular Weight: 1052.36 g/mol
• Exact Mass: 1050.66
• IUPAC Name: (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
• SMILES: CC.CC.CC(C)N1CC2COCC(C1)N2.CCN(Cc1cc(SC)nn1CC)C(C)C.CO/N=C(\C)c1nn2c(c1Cl)CN(C(C)C)CCC2.Cc1nc(-c2nn3c(c2Cl)CN(C(C)C)CCC3)no1
• InChI: InChI=1S/C13H18ClN5O.C13H21ClN4O.C12H23N3S.C9H18N2O.2C2H6/c1-8(2)18-5-4-6-19-10(7-18)11(14)12(16-19)13-15-9(3)20-17-13;1-9(2)17-6-5-7-18-11(8-17)12(14)13(15-18)10(3)16-19-4;1-6-14(10(3)4)9-11-8-12(16-5)13-15(11)7-2;1-7(2)11-3-8-5-12-6-9(4-11)10-8;2*1-2/h8H,4-7H2,1-3H3;9H,5-8H2,1-4H3;8,10H,6-7,9H2,1-5H3;7-10H,3-6H2,1-2H3;2*1-2H3/b;16-10+
• InChIKey: VJKQYFFZDMLMLI-BEVKUQEBSA-N
• XLogP: 10.01
• TPSA: 148.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.36
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The IUPAC name of (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 177033493) is (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

What is the SMILES notation for (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The canonical SMILES for (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is CC.CC.CC(C)N1CC2COCC(C1)N2.CCN(Cc1cc(SC)nn1CC)C(C)C.CO/N=C(\C)c1nn2c(c1Cl)CN(C(C)C)CCC2.Cc1nc(-c2nn3c(c2Cl)CN(C(C)C)CCC3)no1.

What is the InChIKey of (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

The InChIKey is VJKQYFFZDMLMLI-BEVKUQEBSA-N. The full InChI is InChI=1S/C13H18ClN5O.C13H21ClN4O.C12H23N3S.C9H18N2O.2C2H6/c1-8(2)18-5-4-6-19-10(7-18)11(14)12(16-19)13-15-9(3)20-17-13;1-9(2)17-6-5-7-18-11(8-17)12(14)13(15-18)10(3)16-19-4;1-6-14(10(3)4)9-11-8-12(16-5)13-15(11)7-2;1-7(2)11-3-8-5-12-6-9(4-11)10-8;2*1-2/h8H,4-7H2,1-3H3;9H,5-8H2,1-4H3;8,10H,6-7,9H2,1-5H3;7-10H,3-6H2,1-2H3;2*1-2H3/b;16-10+;;;;.

What are the key properties of (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?

(E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 1052.36 g/mol, XLogP of 10.01, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methoxyethanimine;3-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-5-methyl-1,2,4-oxadiazole;ethane;N-ethyl-N-[(1-ethyl-3-methylsulfanylpyrazol-5-yl)methyl]propan-2-amine;7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 177033493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177033493 — identifiers, structure, computed properties (public domain)

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