(3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C38H46N10O6 — CID 172957543

About (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 172957543) has the molecular formula C38H46N10O6 and a molecular weight of 738.85 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 172957543
• Molecular Formula: C38H46N10O6
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.36
• IUPAC Name: (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(C)cc(COC(=O)N2CCCn3nc(-c4noc(C)n4)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(/C(N)=N/O)cc3C2)c1
• InChI: InChI=1S/C20H23N5O3.C18H23N5O3/c1-13-7-14(2)9-16(8-13)12-27-20(26)24-5-4-6-25-17(11-24)10-18(22-25)19-21-15(3)28-23-19;1-12-6-13(2)8-14(7-12)11-26-18(24)22-4-3-5-23-15(10-22)9-16(20-23)17(19)21-25/h7-10H,4-6,11-12H2,1-3H3;6-9,25H,3-5,10-11H2,1-2H3,(H2,19,21)
• InChIKey: BABWVEVGEUTXIN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 192.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 172957543) is (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(C)cc(COC(=O)N2CCCn3nc(-c4noc(C)n4)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(/C(N)=N/O)cc3C2)c1.

What is the InChIKey of (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is BABWVEVGEUTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.C18H23N5O3/c1-13-7-14(2)9-16(8-13)12-27-20(26)24-5-4-6-25-17(11-24)10-18(22-25)19-21-15(3)28-23-19;1-12-6-13(2)8-14(7-12)11-26-18(24)22-4-3-5-23-15(10-22)9-16(20-23)17(19)21-25/h7-10H,4-6,11-12H2,1-3H3;6-9,25H,3-5,10-11H2,1-2H3,(H2,19,21).

What are the key properties of (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

(3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 738.85 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl 2-[(Z)-N'-hydroxycarbamimidoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 172957543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).