[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone

C18H24N4O3 — CID 74246636

IUPAC[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCN(CCOCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H24N4O3/c23-17-12-21(8-9-25-14-15-4-2-1-3-5-15)6-7-22(13-17)18(24)16-10-19-20-11-16/h1-5,10-11,17,23H,6-9,12-14H2,(H,19,20)
InChIKeyHVPMHRKCCJGCOY-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.75
Rot. Bonds6

About [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone

[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 74246636) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID74246636
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Name[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCN(CCOCc2ccccc2)CC(O)C1
InChIInChI=1S/C18H24N4O3/c23-17-12-21(8-9-25-14-15-4-2-1-3-5-15)6-7-22(13-17)18(24)16-10-19-20-11-16/h1-5,10-11,17,23H,6-9,12-14H2,(H,19,20)
InChIKeyHVPMHRKCCJGCOY-UHFFFAOYSA-N
XLogP0.75
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-ethoxyethyl)-6-hydroxy-1,4-diazepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 74237289
(4-hydroxypiperidin-1-yl)-[(1S,5R)-3-(2-phenylmethoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 56902222
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660526
(4-propylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582709
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
CID 67001619
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
1H-pyrazol-4-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 60786486

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone (CID 74246636) is [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCN(CCOCc2ccccc2)CC(O)C1.
What is the InChIKey of [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is HVPMHRKCCJGCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17-12-21(8-9-25-14-15-4-2-1-3-5-15)6-7-22(13-17)18(24)16-10-19-20-11-16/h1-5,10-11,17,23H,6-9,12-14H2,(H,19,20).
What are the key properties of [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
[6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 344.41 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-(2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 74246636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).