(3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C38H48N10O5 — CID 159111851

About (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 159111851) has the molecular formula C38H48N10O5 and a molecular weight of 724.87 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• PubChem CID: 159111851
• Molecular Formula: C38H48N10O5
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.38
• IUPAC Name: (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• SMILES: Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(N)C#N)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(N)C(N)=O)cc3C2)c1
• InChI: InChI=1S/C19H25N5O3.C19H23N5O2/c1-12-6-13(2)8-14(7-12)11-27-19(26)23-4-3-5-24-15(10-23)9-16(22-24)17(20)18(21)25;1-13-6-14(2)8-15(7-13)12-26-19(25)23-4-3-5-24-16(11-23)9-18(22-24)17(21)10-20/h6-9,17H,3-5,10-11,20H2,1-2H3,(H2,21,25);6-9,17H,3-5,11-12,21H2,1-2H3
• InChIKey: KEPGUINPYWVGHM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 213.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The IUPAC name of (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 159111851) is (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The canonical SMILES for (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(N)C#N)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(C(N)C(N)=O)cc3C2)c1.

What is the InChIKey of (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

The InChIKey is KEPGUINPYWVGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.C19H23N5O2/c1-12-6-13(2)8-14(7-12)11-27-19(26)23-4-3-5-24-15(10-23)9-16(22-24)17(20)18(21)25;1-13-6-14(2)8-15(7-13)12-26-19(25)23-4-3-5-24-16(11-23)9-18(22-24)17(21)10-20/h6-9,17H,3-5,10-11,20H2,1-2H3,(H2,21,25);6-9,17H,3-5,11-12,21H2,1-2H3.

What are the key properties of (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?

(3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 724.87 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl 2-[amino(cyano)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(1,2-diamino-2-oxoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 159111851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).