(3,5-dimethylphenyl)methyl 2-cyano-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

C36H43N9O5 — CID 172951310

About (3,5-dimethylphenyl)methyl 2-cyano-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-cyano-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 (PubChem CID 172951310) has the molecular formula C36H43N9O5 and a molecular weight of 681.80 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-cyano-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.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl 2-cyano-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
• PubChem CID: 172951310
• Molecular Formula: C36H43N9O5
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.34
• IUPAC Name: (3,5-dimethylphenyl)methyl 2-cyano-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
• SMILES: Cc1cc(C)cc(COC(=O)N2CCCn3nc(/C(N)=N/O)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(C#N)cc3C2)c1
• InChI: InChI=1S/C18H23N5O3.C18H20N4O2/c1-12-6-13(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;1-13-6-14(2)8-15(7-13)12-24-18(23)21-4-3-5-22-17(11-21)9-16(10-19)20-22/h6-9,25H,3-5,10-11H2,1-2H3,(H2,19,21);6-9H,3-5,11-12H2,1-2H3
• InChIKey: SREJZFZFPXTMQJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 177.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-cyano-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?

The IUPAC name of (3,5-dimethylphenyl)methyl 2-cyano-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 (CID 172951310) is (3,5-dimethylphenyl)methyl 2-cyano-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.

What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-cyano-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?

The canonical SMILES for (3,5-dimethylphenyl)methyl 2-cyano-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 is Cc1cc(C)cc(COC(=O)N2CCCn3nc(/C(N)=N/O)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(C#N)cc3C2)c1.

What is the InChIKey of (3,5-dimethylphenyl)methyl 2-cyano-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?

The InChIKey is SREJZFZFPXTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.C18H20N4O2/c1-12-6-13(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;1-13-6-14(2)8-15(7-13)12-24-18(23)21-4-3-5-22-17(11-21)9-16(10-19)20-22/h6-9,25H,3-5,10-11H2,1-2H3,(H2,19,21);6-9H,3-5,11-12H2,1-2H3.

What are the key properties of (3,5-dimethylphenyl)methyl 2-cyano-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-cyano-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 has a molecular weight of 681.80 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl 2-cyano-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 is sourced from PubChem (CID 172951310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).