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

C16H23N5O — CID 131647251

IUPAC8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESC=CCOCC1CN(Cc2cnn(C)c2)Cc2nccn2C1
InChIInChI=1S/C16H23N5O/c1-3-6-22-13-15-10-20(9-14-7-18-19(2)8-14)12-16-17-4-5-21(16)11-15/h3-5,7-8,15H,1,6,9-13H2,2H3
InChIKeyXEDPVOKCJHFPCK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.45
Rot. Bonds6

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

8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (PubChem CID 131647251) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
PubChem CID131647251
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
SMILESC=CCOCC1CN(Cc2cnn(C)c2)Cc2nccn2C1
InChIInChI=1S/C16H23N5O/c1-3-6-22-13-15-10-20(9-14-7-18-19(2)8-14)12-16-17-4-5-21(16)11-15/h3-5,7-8,15H,1,6,9-13H2,2H3
InChIKeyXEDPVOKCJHFPCK-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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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Related Compounds

6-(Ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155823893
6-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
6-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860947
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-1-amine
CID 46986770
1-ethyl-4-{[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole
CID 56868529
8-[(1-Methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381648
6-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131642436
N,N-dimethyl-1-[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine
CID 131643104
2-Ethoxy-1-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131649346
6-(Pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131655982
N-ethyl-N-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 131657028
1-Methyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]pyrazole
CID 64151754

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine (CID 131647251) is 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine.
What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is C=CCOCC1CN(Cc2cnn(C)c2)Cc2nccn2C1.
What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
The InChIKey is XEDPVOKCJHFPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-6-22-13-15-10-20(9-14-7-18-19(2)8-14)12-16-17-4-5-21(16)11-15/h3-5,7-8,15H,1,6,9-13H2,2H3.
What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine?
8-[(1-methylpyrazol-4-yl)methyl]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine has a molecular weight of 301.39 g/mol, XLogP of 1.45, 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]-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131647251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).