[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C13H18F3N3O3 — CID 56904604

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCC(O)(CO)CC1
InChIInChI=1S/C13H18F3N3O3/c1-18-9(7-10(17-18)13(14,15)16)11(21)19-5-2-3-12(22,8-20)4-6-19/h7,20,22H,2-6,8H2,1H3
InChIKeyUHQMJENXJXLKJZ-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.79
Rot. Bonds2

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 56904604) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID56904604
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCCC(O)(CO)CC1
InChIInChI=1S/C13H18F3N3O3/c1-18-9(7-10(17-18)13(14,15)16)11(21)19-5-2-3-12(22,8-20)4-6-19/h7,20,22H,2-6,8H2,1H3
InChIKeyUHQMJENXJXLKJZ-UHFFFAOYSA-N
XLogP0.79
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-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

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(4-chloro-1,5-dimethylpyrazol-3-yl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 56884820
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 39891621
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 56901650
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 19478973
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082
[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 74249087

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 56904604) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)cc1C(=O)N1CCCC(O)(CO)CC1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is UHQMJENXJXLKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-18-9(7-10(17-18)13(14,15)16)11(21)19-5-2-3-12(22,8-20)4-6-19/h7,20,22H,2-6,8H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 321.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 56904604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).