2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone

C23H26N4O2 — CID 91887600

IUPAC2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-20-10-8-18(9-11-20)16-23(28)27-13-5-12-26(14-15-27)22-17-21(24-25-22)19-6-3-2-4-7-19/h2-4,6-11,17H,5,12-16H2,1H3,(H,24,25)
InChIKeyRQNCOYCTHHKMKO-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone

2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 91887600) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID91887600
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-29-20-10-8-18(9-11-20)16-23(28)27-13-5-12-26(14-15-27)22-17-21(24-25-22)19-6-3-2-4-7-19/h2-4,6-11,17H,5,12-16H2,1H3,(H,24,25)
InChIKeyRQNCOYCTHHKMKO-UHFFFAOYSA-N
XLogP3.37
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527219
2-(4-ethoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527263
2-(4-ethoxyphenyl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
CID 75528117
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
2-(2-methylphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527246
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
2-(2-chloro-6-fluorophenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91904653
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
3-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]propan-1-one
CID 75527247
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone (CID 91887600) is 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is RQNCOYCTHHKMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-29-20-10-8-18(9-11-20)16-23(28)27-13-5-12-26(14-15-27)22-17-21(24-25-22)19-6-3-2-4-7-19/h2-4,6-11,17H,5,12-16H2,1H3,(H,24,25).
What are the key properties of 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91887600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).