3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one

C15H21N5O2 — CID 97467115

IUPAC3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOCCC(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H21N5O2/c1-22-10-4-15(21)18-7-3-14-16-11-13(20(14)9-8-18)12-19-6-2-5-17-19/h2,5-6,11H,3-4,7-10,12H2,1H3
InChIKeyGWVLTTXUSNJMFX-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.55
Rot. Bonds5

About 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one

3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 97467115) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID97467115
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one
SMILESCOCCC(=O)N1CCc2ncc(Cn3cccn3)n2CC1
InChIInChI=1S/C15H21N5O2/c1-22-10-4-15(21)18-7-3-14-16-11-13(20(14)9-8-18)12-19-6-2-5-17-19/h2,5-6,11H,3-4,7-10,12H2,1H3
InChIKeyGWVLTTXUSNJMFX-UHFFFAOYSA-N
XLogP0.55
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-oxo-2-[6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethyl]acetamide
CID 118741151
1-(9-Ethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl)-2-pyrazol-1-ylethanone
CID 132335079
1-[9-ethyl-6,7-dihydro-5H-imidazo[1,2-a][1,4]diazepin-8(9H)-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 124049457
1-[9-(Propan-2-YL)-5H,6H,7H,8H,9H-imidazo[1,2-A][1,4]diazepin-8-YL]-3-(1H-pyrazol-1-YL)propan-1-one
CID 124049513
N-[[7-(2-methoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 97415883
N-[(7-acetyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 97467225
6-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131642436
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
1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-[3-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane
CID 135118534
1-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 53588858
1-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 53603041

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one (CID 97467115) is 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one is COCCC(=O)N1CCc2ncc(Cn3cccn3)n2CC1.
What is the InChIKey of 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is GWVLTTXUSNJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-22-10-4-15(21)18-7-3-14-16-11-13(20(14)9-8-18)12-19-6-2-5-17-19/h2,5-6,11H,3-4,7-10,12H2,1H3.
What are the key properties of 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one?
3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 303.37 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 97467115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).