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

C37H48N6O6 — CID 158970749

IUPAC(3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOCc1cc2n(n1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CO)cc3C2)c1
InChIInChI=1S/C19H25N3O3.C18H23N3O3/c1-14-7-15(2)9-16(8-14)12-25-19(23)21-5-4-6-22-18(11-21)10-17(20-22)13-24-3;1-13-6-14(2)8-15(7-13)12-24-18(23)20-4-3-5-21-17(10-20)9-16(11-22)19-21/h7-10H,4-6,11-13H2,1-3H3;6-9,22H,3-5,10-12H2,1-2H3
InChIKeyJNUAUUNJEWXOBP-UHFFFAOYSA-N
MW672.83 g/mol
LogP5.72
Rot. Bonds7

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

(3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 158970749) has the molecular formula C37H48N6O6 and a molecular weight of 672.83 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID158970749
Molecular FormulaC37H48N6O6
Molecular Weight672.83 g/mol
Exact Mass672.36
IUPAC Name(3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCOCc1cc2n(n1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CO)cc3C2)c1
InChIInChI=1S/C19H25N3O3.C18H23N3O3/c1-14-7-15(2)9-16(8-14)12-25-19(23)21-5-4-6-22-18(11-21)10-17(20-22)13-24-3;1-13-6-14(2)8-15(7-13)12-24-18(23)20-4-3-5-21-17(10-20)9-16(11-22)19-21/h7-10H,4-6,11-13H2,1-3H3;6-9,22H,3-5,10-12H2,1-2H3
InChIKeyJNUAUUNJEWXOBP-UHFFFAOYSA-N
XLogP5.72
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-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-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 158970749) is (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is COCc1cc2n(n1)CCCN(C(=O)OCc1cc(C)cc(C)c1)C2.Cc1cc(C)cc(COC(=O)N2CCCn3nc(CO)cc3C2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is JNUAUUNJEWXOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C18H23N3O3/c1-14-7-15(2)9-16(8-14)12-25-19(23)21-5-4-6-22-18(11-21)10-17(20-22)13-24-3;1-13-6-14(2)8-15(7-13)12-24-18(23)20-4-3-5-21-17(10-20)9-16(11-22)19-21/h7-10H,4-6,11-13H2,1-3H3;6-9,22H,3-5,10-12H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl 2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate;(3,5-dimethylphenyl)methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 158970749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).