2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone

C13H21N3O2 — CID 131889726

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCC(O)CC1
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)15-14-9)8-13(18)16-6-3-4-11(17)5-7-16/h11,17H,3-8H2,1-2H3,(H,14,15)
InChIKeyCYAPDFRDRVLMBF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.94
Rot. Bonds2

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone (PubChem CID 131889726) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
PubChem CID131889726
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1CCCC(O)CC1
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)15-14-9)8-13(18)16-6-3-4-11(17)5-7-16/h11,17H,3-8H2,1-2H3,(H,14,15)
InChIKeyCYAPDFRDRVLMBF-UHFFFAOYSA-N
XLogP0.94
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126793
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125161180
2-ethyl-5-[2-[(4S)-4-hydroxyazepan-1-yl]-2-oxoethyl]-4-methyl-1H-pyrimidin-6-one
CID 137092367
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxy-1-azaspiro[4.5]decan-1-yl)ethanone
CID 126824987
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 124619104
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146084067
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-isoquinolin-3-ylpiperidin-1-yl]ethanone
CID 92604743
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 124981044
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98533468

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone (CID 131889726) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1CCCC(O)CC1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone?
The InChIKey is CYAPDFRDRVLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-12(10(2)15-14-9)8-13(18)16-6-3-4-11(17)5-7-16/h11,17H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone has a molecular weight of 251.33 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone is sourced from PubChem (CID 131889726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).