4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol

C18H25N3O2 — CID 56908922

IUPAC4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
SMILESOCC1(O)CCCN(Cc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C18H25N3O2/c22-15-18(23)6-2-9-20(11-7-18)13-16-4-1-5-17(12-16)14-21-10-3-8-19-21/h1,3-5,8,10,12,22-23H,2,6-7,9,11,13-15H2
InChIKeyXUTMYJXRQPZTNU-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.64
Rot. Bonds5

About 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol

4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol (PubChem CID 56908922) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
PubChem CID56908922
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
SMILESOCC1(O)CCCN(Cc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C18H25N3O2/c22-15-18(23)6-2-9-20(11-7-18)13-16-4-1-5-17(12-16)14-21-10-3-8-19-21/h1,3-5,8,10,12,22-23H,2,6-7,9,11,13-15H2
InChIKeyXUTMYJXRQPZTNU-UHFFFAOYSA-N
XLogP1.64
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56886709
3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727856
(4S)-N,N-dimethyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-amine
CID 95729068
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 166598531
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56883036
(4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 99937329
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
4-piperidin-4-yl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 146039698

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol (CID 56908922) is 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol is OCC1(O)CCCN(Cc2cccc(Cn3cccn3)c2)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
The InChIKey is XUTMYJXRQPZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-15-18(23)6-2-9-20(11-7-18)13-16-4-1-5-17(12-16)14-21-10-3-8-19-21/h1,3-5,8,10,12,22-23H,2,6-7,9,11,13-15H2.
What are the key properties of 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol?
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol has a molecular weight of 315.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol is sourced from PubChem (CID 56908922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).