2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone

C21H25N5O3 — CID 137344851

IUPAC2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cnn4ccn(C)c34)CC2)cc1
InChIInChI=1S/C21H25N5O3/c1-23-10-13-26-20(23)18(15-22-26)21(28)25-9-3-8-24(11-12-25)19(27)14-16-4-6-17(29-2)7-5-16/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3
InChIKeyGDPXAAIQCNOYSO-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.60
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137344851) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137344851
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cnn4ccn(C)c34)CC2)cc1
InChIInChI=1S/C21H25N5O3/c1-23-10-13-26-20(23)18(15-22-26)21(28)25-9-3-8-24(11-12-25)19(27)14-16-4-6-17(29-2)7-5-16/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3
InChIKeyGDPXAAIQCNOYSO-UHFFFAOYSA-N
XLogP1.60
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108534002
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344006
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137335347
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 137344851) is 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(=O)c3cnn4ccn(C)c34)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GDPXAAIQCNOYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-23-10-13-26-20(23)18(15-22-26)21(28)25-9-3-8-24(11-12-25)19(27)14-16-4-6-17(29-2)7-5-16/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137344851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).