ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate

C20H25N5O3S — CID 3565251

IUPACethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C20H25N5O3S/c1-3-28-18(26)10-11-21-20(29)24-13-7-12-23(24)19(27)17-14-22-25(15(17)2)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,21,29)
InChIKeyWJFMFAUFRGGWEM-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.07
Rot. Bonds6

About ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate

ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (PubChem CID 3565251) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
PubChem CID3565251
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nameethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
SMILESCCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C20H25N5O3S/c1-3-28-18(26)10-11-21-20(29)24-13-7-12-23(24)19(27)17-14-22-25(15(17)2)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,21,29)
InChIKeyWJFMFAUFRGGWEM-UHFFFAOYSA-N
XLogP2.07
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
CID 3274639
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-3-prop-2-enoxypropan-1-one
CID 3721584
(2-ethyl-5-methylpyrazol-3-yl)-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]methanone
CID 4999829
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23849558
ethyl 3-[[2-(2,1,3-benzoxadiazole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3839680
ethyl 3-[[2-(3,4,5-trimethoxybenzoyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3570098
ethyl 3-[[2-(1,3-benzodioxole-5-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate
CID 3488425
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 3492704
[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone
CID 3873552
1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3858161
ethyl 3-[(2-pent-4-enoylpyrazolidine-1-carbothioyl)amino]propanoate
CID 3856491
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate (CID 3565251) is ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is CCOC(=O)CCNC(=S)N1CCCN1C(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
The InChIKey is WJFMFAUFRGGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-3-28-18(26)10-11-21-20(29)24-13-7-12-23(24)19(27)17-14-22-25(15(17)2)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,21,29).
What are the key properties of ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate?
ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate has a molecular weight of 415.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioyl]amino]propanoate is sourced from PubChem (CID 3565251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).