1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H22N6O3 — CID 70766784

IUPAC1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)c1cc(-c3cccn3C)n[nH]1)CC2
InChIInChI=1S/C18H22N6O3/c1-3-24-17(27)19-16(26)18(24)6-9-23(10-7-18)15(25)13-11-12(20-21-13)14-5-4-8-22(14)2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,21)(H,19,26,27)
InChIKeyQTAYDZNELFXXHL-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.96
Rot. Bonds3

About 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70766784) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70766784
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)NC(=O)C12CCN(C(=O)c1cc(-c3cccn3C)n[nH]1)CC2
InChIInChI=1S/C18H22N6O3/c1-3-24-17(27)19-16(26)18(24)6-9-23(10-7-18)15(25)13-11-12(20-21-13)14-5-4-8-22(14)2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,21)(H,19,26,27)
InChIKeyQTAYDZNELFXXHL-UHFFFAOYSA-N
XLogP0.96
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70719021
ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 143757787
[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 97129509
4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 56908982
(2S)-4-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
CID 95892043
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[4-(pyridin-2-ylamino)piperidin-1-yl]methanone
CID 70722437
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 97132778
(3aS,6aS)-N,N-dimethyl-5-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
CID 70776907
[3-(3,4-dimethylanilino)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 45231480
(1-methylimidazol-2-yl)-[1-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanone
CID 70723597
[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 133131953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70766784) is 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)NC(=O)C12CCN(C(=O)c1cc(-c3cccn3C)n[nH]1)CC2.
What is the InChIKey of 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is QTAYDZNELFXXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-24-17(27)19-16(26)18(24)6-9-23(10-7-18)15(25)13-11-12(20-21-13)14-5-4-8-22(14)2/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,20,21)(H,19,26,27).
What are the key properties of 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 370.41 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70766784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).