(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C36H46BrN7O4 — CID 157263126

IUPAC(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(CBr)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CN)cc3C2)c1
InChIInChI=1S/C18H22BrN3O2.C18H24N4O2/c2*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/h6-9H,3-5,10-12H2,1-2H3;6-9H,3-5,10-12,19H2,1-2H3
InChIKeyAXRQWDIUHKFXOG-UHFFFAOYSA-N
MW720.71 g/mol
LogP6.44
Rot. Bonds6

About (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 157263126) has the molecular formula C36H46BrN7O4 and a molecular weight of 720.71 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID157263126
Molecular FormulaC36H46BrN7O4
Molecular Weight720.71 g/mol
Exact Mass719.28
IUPAC Name(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCc1cc(C)cc(COC(=O)N2CCCn3nc(CBr)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CN)cc3C2)c1
InChIInChI=1S/C18H22BrN3O2.C18H24N4O2/c2*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/h6-9H,3-5,10-12H2,1-2H3;6-9H,3-5,10-12,19H2,1-2H3
InChIKeyAXRQWDIUHKFXOG-UHFFFAOYSA-N
XLogP6.44
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.71
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 157263126) is (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is Cc1cc(C)cc(COC(=O)N2CCCn3nc(CBr)cc3C2)c1.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CN)cc3C2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is AXRQWDIUHKFXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2.C18H24N4O2/c2*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/h6-9H,3-5,10-12H2,1-2H3;6-9H,3-5,10-12,19H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 720.71 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(bromomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 157263126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).