6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol

C16H22N4O2 — CID 70716640

IUPAC6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCc2ccc(-n3cccn3)cc2)CNCCOC1
InChIInChI=1S/C16H22N4O2/c21-16(11-17-7-9-22-13-16)12-18-10-14-2-4-15(5-3-14)20-8-1-6-19-20/h1-6,8,17-18,21H,7,9-13H2
InChIKeyXUBAJBIFURQLPB-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.31
Rot. Bonds5

About 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol

6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70716640) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70716640
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCc2ccc(-n3cccn3)cc2)CNCCOC1
InChIInChI=1S/C16H22N4O2/c21-16(11-17-7-9-22-13-16)12-18-10-14-2-4-15(5-3-14)20-8-1-6-19-20/h1-6,8,17-18,21H,7,9-13H2
InChIKeyXUBAJBIFURQLPB-UHFFFAOYSA-N
XLogP0.31
TPSA71.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-hydroxyoxolan-3-yl)methyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 71967541
6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154897014
3-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]pyrrolidin-3-ol;dihydrochloride
CID 154893140
6-[[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154925001
1-(furan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methylamino]ethanol
CID 86984352
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 28766485
6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol
CID 70768967
N-[(4-pyrazol-1-ylphenyl)methyl]morpholine-3-carboxamide
CID 86780207
2-[4-[(4-pyrazol-1-ylphenyl)methylamino]oxan-4-yl]ethanol
CID 71849564
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
[1-[(4-pyrazol-1-ylphenyl)methylamino]cyclopentyl]methanol
CID 62524143
1-phenyl-3-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-ol
CID 111104760

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol (CID 70716640) is 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol is OC1(CNCc2ccc(-n3cccn3)cc2)CNCCOC1.
What is the InChIKey of 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is XUBAJBIFURQLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-16(11-17-7-9-22-13-16)12-18-10-14-2-4-15(5-3-14)20-8-1-6-19-20/h1-6,8,17-18,21H,7,9-13H2.
What are the key properties of 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol?
6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 302.38 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70716640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).