[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone

C23H26N4O2 — CID 155546199

IUPAC[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCCN(Cc2cccc(OCc3ccccc3)c2)CC1)n1cccn1
InChIInChI=1S/C23H26N4O2/c28-23(27-14-5-11-24-27)26-13-6-12-25(15-16-26)18-21-9-4-10-22(17-21)29-19-20-7-2-1-3-8-20/h1-5,7-11,14,17H,6,12-13,15-16,18-19H2
InChIKeyWCARCRDORRVIJF-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.64
Rot. Bonds5

About [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone

[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone (PubChem CID 155546199) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
PubChem CID155546199
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCCN(Cc2cccc(OCc3ccccc3)c2)CC1)n1cccn1
InChIInChI=1S/C23H26N4O2/c28-23(27-14-5-11-24-27)26-13-6-12-25(15-16-26)18-21-9-4-10-22(17-21)29-19-20-7-2-1-3-8-20/h1-5,7-11,14,17H,6,12-13,15-16,18-19H2
InChIKeyWCARCRDORRVIJF-UHFFFAOYSA-N
XLogP3.64
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-Phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 92135986
1-[4-[(3-Phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526532
1-[4-[(4-Phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 118526583
1-[4-[(3-Phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526672
1-[4-[(3-Phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 118526941
1-[4-[(4-Phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526967
1-[4-[(3-Phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 155560740
3-[4-(4-Fluoro-phenoxy)-phenyl]-pyrazole-1-carboxylic acid dimethylamide
CID 11198140
(4-Methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526454
(4-Methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
[4-[(4-Phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 118526625
(4-Methylpyrazol-1-yl)-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526627

Frequently Asked Questions

What is the IUPAC name of [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone (CID 155546199) is [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone is O=C(N1CCCN(Cc2cccc(OCc3ccccc3)c2)CC1)n1cccn1.
What is the InChIKey of [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The InChIKey is WCARCRDORRVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c28-23(27-14-5-11-24-27)26-13-6-12-25(15-16-26)18-21-9-4-10-22(17-21)29-19-20-7-2-1-3-8-20/h1-5,7-11,14,17H,6,12-13,15-16,18-19H2.
What are the key properties of [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone has a molecular weight of 390.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 155546199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).