3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one

C18H23N5O3 — CID 3856805

IUPAC3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C18H23N5O3/c1-3-26-13-10-16(24)21-11-7-12-22(21)18(25)17-14(2)19-23(20-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyTXHZVHROOHLNFO-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.59
Rot. Bonds6

About 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one

3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one (PubChem CID 3856805) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
PubChem CID3856805
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C18H23N5O3/c1-3-26-13-10-16(24)21-11-7-12-22(21)18(25)17-14(2)19-23(20-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3
InChIKeyTXHZVHROOHLNFO-UHFFFAOYSA-N
XLogP1.59
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-oxopropanenitrile
CID 3681571
1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 3684298
2,2-dimethyl-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one
CID 3728006
[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 3698286
[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 4984386
3-ethoxy-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3436543
(1-benzoylpiperidin-4-yl)-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]methanone
CID 3804993
[(3S)-3-ethoxypiperidin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 95582789
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324237
[4-(3-methylphenyl)piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 27049072
2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one (CID 3856805) is 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCN1C(=O)c1nn(-c2ccccc2)nc1C.
What is the InChIKey of 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one?
The InChIKey is TXHZVHROOHLNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-26-13-10-16(24)21-11-7-12-22(21)18(25)17-14(2)19-23(20-17)15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-13H2,1-2H3.
What are the key properties of 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one?
3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one has a molecular weight of 357.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[2-(5-methyl-2-phenyltriazole-4-carbonyl)pyrazolidin-1-yl]propan-1-one is sourced from PubChem (CID 3856805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).