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

C22H24N4O2 — CID 155558286

IUPAC[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cccn1
InChIInChI=1S/C22H24N4O2/c27-22(26-14-5-11-23-26)25-13-6-12-24(15-16-25)18-19-7-4-10-21(17-19)28-20-8-2-1-3-9-20/h1-5,7-11,14,17H,6,12-13,15-16,18H2
InChIKeyILPNGPFSXOQIFP-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.85
Rot. Bonds4

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

[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone (PubChem CID 155558286) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
PubChem CID155558286
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cccn1
InChIInChI=1S/C22H24N4O2/c27-22(26-14-5-11-23-26)25-13-6-12-24(15-16-25)18-19-7-4-10-21(17-19)28-20-8-2-1-3-9-20/h1-5,7-11,14,17H,6,12-13,15-16,18H2
InChIKeyILPNGPFSXOQIFP-UHFFFAOYSA-N
XLogP3.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 158577123
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23994165
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
azepan-1-yl-[1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90484118
(4-methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370

Frequently Asked Questions

What is the IUPAC name of [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone (CID 155558286) is [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone is O=C(N1CCCN(Cc2cccc(Oc3ccccc3)c2)CC1)n1cccn1.
What is the InChIKey of [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
The InChIKey is ILPNGPFSXOQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-22(26-14-5-11-23-26)25-13-6-12-24(15-16-25)18-19-7-4-10-21(17-19)28-20-8-2-1-3-9-20/h1-5,7-11,14,17H,6,12-13,15-16,18H2.
What are the key properties of [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone?
[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone has a molecular weight of 376.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 155558286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).