1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one

C17H30N4O2 — CID 110910977

IUPAC1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
SMILESCc1nn(CCO)c(C)c1CNCCC(=O)N1CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-14-16(15(2)21(19-14)11-12-22)13-18-8-7-17(23)20-9-5-3-4-6-10-20/h18,22H,3-13H2,1-2H3
InChIKeySNMZOBMPGKEFJV-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.37
Rot. Bonds7

About 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one

1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one (PubChem CID 110910977) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
PubChem CID110910977
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
SMILESCc1nn(CCO)c(C)c1CNCCC(=O)N1CCCCCC1
InChIInChI=1S/C17H30N4O2/c1-14-16(15(2)21(19-14)11-12-22)13-18-8-7-17(23)20-9-5-3-4-6-10-20/h18,22H,3-13H2,1-2H3
InChIKeySNMZOBMPGKEFJV-UHFFFAOYSA-N
XLogP1.37
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-methoxyethylamino)methyl]-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 66402660
(2S)-2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 111150707
2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol
CID 110928986
2-[3,5-dimethyl-4-[[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyrazol-1-yl]ethanol
CID 47614737
2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 86776364
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113259255
1-[(3S,4S)-3-ethyl-4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]piperidin-1-yl]propan-1-one
CID 97097280
2-[3,5-dimethyl-4-[(3-pyrazol-1-ylpropylamino)methyl]pyrazol-1-yl]ethanol
CID 110905622
2-[4-[[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110908359
2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride
CID 115614732
2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905596

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one (CID 110910977) is 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one is Cc1nn(CCO)c(C)c1CNCCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one?
The InChIKey is SNMZOBMPGKEFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-14-16(15(2)21(19-14)11-12-22)13-18-8-7-17(23)20-9-5-3-4-6-10-20/h18,22H,3-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one?
1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one has a molecular weight of 322.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one is sourced from PubChem (CID 110910977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).