(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone

C23H26N4O2 — CID 53180939

IUPAC(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-29-20-11-9-19(10-12-20)23(28)27-14-6-13-26(15-16-27)22-17-21(24-25-22)18-7-4-3-5-8-18/h3-5,7-12,17H,2,6,13-16H2,1H3,(H,24,25)
InChIKeyNIDNOXKWVGKEKQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.83
Rot. Bonds5

About (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone

(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 53180939) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID53180939
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-29-20-11-9-19(10-12-20)23(28)27-14-6-13-26(15-16-27)22-17-21(24-25-22)18-7-4-3-5-8-18/h3-5,7-12,17H,2,6,13-16H2,1H3,(H,24,25)
InChIKeyNIDNOXKWVGKEKQ-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527263
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 75527193
2-phenyl-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]propan-1-one
CID 91904652
2-(4-ethoxyphenyl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
CID 75528117

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone (CID 53180939) is (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NIDNOXKWVGKEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-29-20-11-9-19(10-12-20)23(28)27-14-6-13-26(15-16-27)22-17-21(24-25-22)18-7-4-3-5-8-18/h3-5,7-12,17H,2,6,13-16H2,1H3,(H,24,25).
What are the key properties of (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone?
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53180939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).