[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

C16H19N5O2 — CID 97463445

IUPAC[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESC=CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2ccnn2C1
InChIInChI=1S/C16H19N5O2/c1-2-7-23-12-13-9-20(11-15-4-6-19-21(15)10-13)16(22)14-3-5-17-18-8-14/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1
InChIKeyOSLKCJFZRFSFLH-ZDUSSCGKSA-N
MW313.36 g/mol
LogP1.15
Rot. Bonds5

About [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone

[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (PubChem CID 97463445) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
PubChem CID97463445
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone
SMILESC=CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2ccnn2C1
InChIInChI=1S/C16H19N5O2/c1-2-7-23-12-13-9-20(11-15-4-6-19-21(15)10-13)16(22)14-3-5-17-18-8-14/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1
InChIKeyOSLKCJFZRFSFLH-ZDUSSCGKSA-N
XLogP1.15
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone (CID 97463445) is [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is C=CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2ccnn2C1.
What is the InChIKey of [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
The InChIKey is OSLKCJFZRFSFLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-7-23-12-13-9-20(11-15-4-6-19-21(15)10-13)16(22)14-3-5-17-18-8-14/h2-6,8,13H,1,7,9-12H2/t13-/m0/s1.
What are the key properties of [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone?
[(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone has a molecular weight of 313.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97463445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).