benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

C21H23N7O3 — CID 118394522

IUPACbenzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H23N7O3/c29-20(27-9-7-17-19(13-27)23-25-22-17)18-12-16-6-8-26(10-11-28(16)24-18)21(30)31-14-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2,(H,22,23,25)
InChIKeyJZZLUZUCQVQRBW-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.39
Rot. Bonds3

About benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate

benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (PubChem CID 118394522) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
PubChem CID118394522
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Namebenzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C21H23N7O3/c29-20(27-9-7-17-19(13-27)23-25-22-17)18-12-16-6-8-26(10-11-28(16)24-18)21(30)31-14-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2,(H,22,23,25)
InChIKeyJZZLUZUCQVQRBW-UHFFFAOYSA-N
XLogP1.39
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The IUPAC name of benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate (CID 118394522) is benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate.
What is the SMILES notation for benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The canonical SMILES for benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is O=C(OCc1ccccc1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
The InChIKey is JZZLUZUCQVQRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c29-20(27-9-7-17-19(13-27)23-25-22-17)18-12-16-6-8-26(10-11-28(16)24-18)21(30)31-14-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2,(H,22,23,25).
What are the key properties of benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate?
benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate is sourced from PubChem (CID 118394522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).