2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde

C10H13N3O2 — CID 144720889

IUPAC2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
SMILESCC(=O)c1cc2n(n1)CCCN(C=O)C2
InChIInChI=1S/C10H13N3O2/c1-8(15)10-5-9-6-12(7-14)3-2-4-13(9)11-10/h5,7H,2-4,6H2,1H3
InChIKeyGWNYVYAJVABJKP-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.45
Rot. Bonds2

About 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde

2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde (PubChem CID 144720889) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
PubChem CID144720889
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
SMILESCC(=O)c1cc2n(n1)CCCN(C=O)C2
InChIInChI=1S/C10H13N3O2/c1-8(15)10-5-9-6-12(7-14)3-2-4-13(9)11-10/h5,7H,2-4,6H2,1H3
InChIKeyGWNYVYAJVABJKP-UHFFFAOYSA-N
XLogP0.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde?
The IUPAC name of 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde (CID 144720889) is 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde.
What is the SMILES notation for 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde?
The canonical SMILES for 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde is CC(=O)c1cc2n(n1)CCCN(C=O)C2.
What is the InChIKey of 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde?
The InChIKey is GWNYVYAJVABJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-8(15)10-5-9-6-12(7-14)3-2-4-13(9)11-10/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde?
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde has a molecular weight of 207.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde is sourced from PubChem (CID 144720889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).