7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide

C12H19N5O3 — CID 118739372

IUPAC7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(N)=O)Cc2ccnn2C1
InChIInChI=1S/C12H19N5O3/c1-20-5-4-14-11(18)9-6-16(12(13)19)8-10-2-3-15-17(10)7-9/h2-3,9H,4-8H2,1H3,(H2,13,19)(H,14,18)
InChIKeyHEJGEQFDAWIBBO-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.84
Rot. Bonds4

About 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide

7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide (PubChem CID 118739372) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide
PubChem CID118739372
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide
SMILESCOCCNC(=O)C1CN(C(N)=O)Cc2ccnn2C1
InChIInChI=1S/C12H19N5O3/c1-20-5-4-14-11(18)9-6-16(12(13)19)8-10-2-3-15-17(10)7-9/h2-3,9H,4-8H2,1H3,(H2,13,19)(H,14,18)
InChIKeyHEJGEQFDAWIBBO-UHFFFAOYSA-N
XLogP-0.84
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide?
The IUPAC name of 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide (CID 118739372) is 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide?
The canonical SMILES for 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide is COCCNC(=O)C1CN(C(N)=O)Cc2ccnn2C1.
What is the InChIKey of 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide?
The InChIKey is HEJGEQFDAWIBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-20-5-4-14-11(18)9-6-16(12(13)19)8-10-2-3-15-17(10)7-9/h2-3,9H,4-8H2,1H3,(H2,13,19)(H,14,18).
What are the key properties of 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide?
7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide has a molecular weight of 281.32 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5,7-dicarboxamide is sourced from PubChem (CID 118739372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).