2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C24H30N4O2S — CID 142566906

IUPAC2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(C)c1)c1cccs1
InChIInChI=1S/C24H30N4O2S/c1-17-14-20(30-22(9-10-25-3)23-6-4-13-31-23)8-7-19(17)16-27-11-5-12-28-21(24(27)29)15-18(2)26-28/h4,6-8,13-15,22,25H,5,9-12,16H2,1-3H3/t22-/m0/s1
InChIKeyZLMFXBJCLZXYBB-QFIPXVFZSA-N
MW438.60 g/mol
LogP4.34
Rot. Bonds8

About 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 142566906) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID142566906
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(C)c1)c1cccs1
InChIInChI=1S/C24H30N4O2S/c1-17-14-20(30-22(9-10-25-3)23-6-4-13-31-23)8-7-19(17)16-27-11-5-12-28-21(24(27)29)15-18(2)26-28/h4,6-8,13-15,22,25H,5,9-12,16H2,1-3H3/t22-/m0/s1
InChIKeyZLMFXBJCLZXYBB-QFIPXVFZSA-N
XLogP4.34
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one with MolForge

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Related Compounds

Pyrazole scaffold, 7e
CID 25218476
Pyrazole scaffold, 10e
CID 25218481
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
CID 24980541
3-ethyl-1-methyl-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 45165970
US11401270, Example 139
CID 142566955
US9957261, Example 85
CID 118694794
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 42601314
US11401270, Example 134
CID 142566886
US11401270, Example 105
CID 142566998
US11401270, Example 104
CID 142567067
N-(4-methoxybenzyl)-2-[4-oxo-2-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 16016730
N-(3-methoxybenzyl)-2-[4-oxo-2-(thiophen-2-yl)pyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetamide
CID 16016732

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 142566906) is 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CNCC[C@H](Oc1ccc(CN2CCCn3nc(C)cc3C2=O)c(C)c1)c1cccs1.
What is the InChIKey of 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is ZLMFXBJCLZXYBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-14-20(30-22(9-10-25-3)23-6-4-13-31-23)8-7-19(17)16-27-11-5-12-28-21(24(27)29)15-18(2)26-28/h4,6-8,13-15,22,25H,5,9-12,16H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 438.60 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[2-methyl-4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 142566906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).