8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C16H23N5O — CID 97381648

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1cnn(C)c1)CCC2
InChIInChI=1S/C16H23N5O/c1-3-7-22-12-15-16-11-20(5-4-6-21(16)13-17-15)10-14-8-18-19(2)9-14/h3,8-9,13H,1,4-7,10-12H2,2H3
InChIKeyUHFSNYIEXQLYRV-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.73
Rot. Bonds6

About 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97381648) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97381648
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESC=CCOCc1ncn2c1CN(Cc1cnn(C)c1)CCC2
InChIInChI=1S/C16H23N5O/c1-3-7-22-12-15-16-11-20(5-4-6-21(16)13-17-15)10-14-8-18-19(2)9-14/h3,8-9,13H,1,4-7,10-12H2,2H3
InChIKeyUHFSNYIEXQLYRV-UHFFFAOYSA-N
XLogP1.73
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.73
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 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97381648) is 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is C=CCOCc1ncn2c1CN(Cc1cnn(C)c1)CCC2.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is UHFSNYIEXQLYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-7-22-12-15-16-11-20(5-4-6-21(16)13-17-15)10-14-8-18-19(2)9-14/h3,8-9,13H,1,4-7,10-12H2,2H3.
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 301.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97381648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).