methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C20H22N6O3 — CID 50970218

IUPACmethyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1nnn(Cc3ccccc3)c1C)C2
InChIInChI=1S/C20H22N6O3/c1-14-18(21-23-26(14)12-15-7-4-3-5-8-15)19(27)24-9-6-10-25-16(13-24)11-17(22-25)20(28)29-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
InChIKeyXEBPCTWKPWTKTF-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.66
Rot. Bonds4

About methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50970218) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50970218
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namemethyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)c1nnn(Cc3ccccc3)c1C)C2
InChIInChI=1S/C20H22N6O3/c1-14-18(21-23-26(14)12-15-7-4-3-5-8-15)19(27)24-9-6-10-25-16(13-24)11-17(22-25)20(28)29-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
InChIKeyXEBPCTWKPWTKTF-UHFFFAOYSA-N
XLogP1.66
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-4-phenylbut-3-enoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
(1-benzyl-5-methoxytriazol-4-yl)-piperidin-1-ylmethanone
CID 91938610
methyl 5-(quinoline-8-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981124
methyl 5-(4-sulfamoylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50972403
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 58465597
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
(2S,4S)-4-amino-1-(1-benzyl-5-methyltriazole-4-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 56702860
(1-benzyl-5-methyltriazol-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95205487
(1-benzyl-5-methyltriazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 56744759
methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50953211

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50970218) is methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)c1nnn(Cc3ccccc3)c1C)C2.
What is the InChIKey of methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is XEBPCTWKPWTKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-14-18(21-23-26(14)12-15-7-4-3-5-8-15)19(27)24-9-6-10-25-16(13-24)11-17(22-25)20(28)29-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3.
What are the key properties of methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 394.44 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzyl-5-methyltriazole-4-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50970218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).