azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone

C25H36N4O3 — CID 110083019

IUPACazepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESCOCCOc1cccc(CN2CCCC(c3[nH]ncc3C(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C25H36N4O3/c1-31-14-15-32-22-10-6-8-20(16-22)18-28-11-7-9-21(19-28)24-23(17-26-27-24)25(30)29-12-4-2-3-5-13-29/h6,8,10,16-17,21H,2-5,7,9,11-15,18-19H2,1H3,(H,26,27)
InChIKeyBESXGFYTMAEACI-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.83
Rot. Bonds8

About azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 110083019) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
PubChem CID110083019
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nameazepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESCOCCOc1cccc(CN2CCCC(c3[nH]ncc3C(=O)N3CCCCCC3)C2)c1
InChIInChI=1S/C25H36N4O3/c1-31-14-15-32-22-10-6-8-20(16-22)18-28-11-7-9-21(19-28)24-23(17-26-27-24)25(30)29-12-4-2-3-5-13-29/h6,8,10,16-17,21H,2-5,7,9,11-15,18-19H2,1H3,(H,26,27)
InChIKeyBESXGFYTMAEACI-UHFFFAOYSA-N
XLogP3.83
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110082926
azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083021
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-ethyl-3-[5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]urea
CID 75474473
[3-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 92599802
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446
(5-cyclohexyl-1H-pyrazol-4-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70759901
morpholin-4-yl-[5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110082993
2-methoxy-N-[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]acetamide
CID 75474520
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
(1-ethylpyrazol-3-yl)-[4-[4-(pyrrolidine-1-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 110082899

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone (CID 110083019) is azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone is COCCOc1cccc(CN2CCCC(c3[nH]ncc3C(=O)N3CCCCCC3)C2)c1.
What is the InChIKey of azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is BESXGFYTMAEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-31-14-15-32-22-10-6-8-20(16-22)18-28-11-7-9-21(19-28)24-23(17-26-27-24)25(30)29-12-4-2-3-5-13-29/h6,8,10,16-17,21H,2-5,7,9,11-15,18-19H2,1H3,(H,26,27).
What are the key properties of azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 440.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 110083019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).