[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C25H30N4O2 — CID 55918046

IUPAC[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C25H30N4O2/c1-4-24-23(18-26-29(24)21-8-6-19(2)7-9-21)25(30)28-15-5-14-27(16-17-28)20-10-12-22(31-3)13-11-20/h6-13,18H,4-5,14-17H2,1-3H3
InChIKeyAHZHYSCHUGPSRU-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.10
Rot. Bonds5

About [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918046) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918046
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cnn1-c1ccc(C)cc1
InChIInChI=1S/C25H30N4O2/c1-4-24-23(18-26-29(24)21-8-6-19(2)7-9-21)25(30)28-15-5-14-27(16-17-28)20-10-12-22(31-3)13-11-20/h6-13,18H,4-5,14-17H2,1-3H3
InChIKeyAHZHYSCHUGPSRU-UHFFFAOYSA-N
XLogP4.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55575053
(1,5-dimethylpyrazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51310306
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone
CID 55917383
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]methanone
CID 37273958
2-[4-[5-ethyl-1-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55576311
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
(4-ethyl-5-methylthiophen-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 17217172
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918432

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918046) is [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is CCc1c(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cnn1-c1ccc(C)cc1.
What is the InChIKey of [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AHZHYSCHUGPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-24-23(18-26-29(24)21-8-6-19(2)7-9-21)25(30)28-15-5-14-27(16-17-28)20-10-12-22(31-3)13-11-20/h6-13,18H,4-5,14-17H2,1-3H3.
What are the key properties of [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 418.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).