[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

C17H30N4O2 — CID 70710284

IUPAC[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCCC[C@H](N(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-5-23-11-10-21-16(12-14(2)18-21)17(22)20-9-7-6-8-15(13-20)19(3)4/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyDVJBKBAPCNHJMJ-HNNXBMFYSA-N
MW322.45 g/mol
LogP1.78
Rot. Bonds6

About [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone

[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (PubChem CID 70710284) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
PubChem CID70710284
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone
SMILESCCOCCn1nc(C)cc1C(=O)N1CCCC[C@H](N(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-5-23-11-10-21-16(12-14(2)18-21)17(22)20-9-7-6-8-15(13-20)19(3)4/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1
InChIKeyDVJBKBAPCNHJMJ-HNNXBMFYSA-N
XLogP1.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)azepane-4-carboxamide
CID 49778457
Pyrazole-3,5-dicarboxamide, N,N,N',N',1-pentamethyl-
CID 3035271
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-(2-methoxyethyl)azepane-4-carboxamide
CID 49792144
3-[1-(2-Tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 3527678
Ethyl 2-[2-(dimethylamino)ethylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 50985257
N-[2-(azepan-1-yl)ethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
CID 53502425
[3-(Azepan-1-yl)piperidin-1-yl]-(1-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 56783509
(4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol
CID 70745502
(3R*,4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4-dimethylpiperidin-4-ol
CID 70755394
(3R)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4,4-trimethyl-3-pyrrolidinol
CID 72846213
4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-(1-pyrrolidinylmethyl)-1,4-oxazepane
CID 72902549
4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2-ethyl-1-isopropylpiperazine
CID 72911903

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone (CID 70710284) is [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is CCOCCn1nc(C)cc1C(=O)N1CCCC[C@H](N(C)C)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
The InChIKey is DVJBKBAPCNHJMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-23-11-10-21-16(12-14(2)18-21)17(22)20-9-7-6-8-15(13-20)19(3)4/h12,15H,5-11,13H2,1-4H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone?
[(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone has a molecular weight of 322.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)azepan-1-yl]-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 70710284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).