N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide

C19H25N3O3S — CID 3822144

IUPACN-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C19H25N3O3S/c1-15(23)20-14-26-13-8-17(24)21-11-5-12-22(21)18(25)19(9-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,20,23)
InChIKeyBHDYAQUTNUMKBF-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.91
Rot. Bonds7

About N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide

N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide (PubChem CID 3822144) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide.

Molecular Properties

Compound NameN-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide
PubChem CID3822144
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC NameN-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C19H25N3O3S/c1-15(23)20-14-26-13-8-17(24)21-11-5-12-22(21)18(25)19(9-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,20,23)
InChIKeyBHDYAQUTNUMKBF-UHFFFAOYSA-N
XLogP1.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 6-oxo-6-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]hexanoate
CID 3722831
[2-oxo-2-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethyl] acetate
CID 5016357
1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]pent-4-yn-1-one
CID 3848834
N-[2-oxo-2-[[2-oxo-2-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethyl]amino]ethyl]benzamide
CID 3862367
N-[2-nitro-4-[2-(1-phenylcyclopropanecarbonyl)pyrazolidine-1-carbonyl]phenyl]acetamide
CID 5147290
2-(5-bromo-3-pyridinyl)-1-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]ethanone
CID 3728542
2-[2-[2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrazolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 3346570
2-(1-phenylcyclopropanecarbonyl)-N-(3,4,5-trimethoxyphenyl)pyrazolidine-1-carbothioamide
CID 4636917
1,3-benzodioxol-5-yl-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]methanone
CID 3850023
N-[2-[2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrazolidin-1-yl]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 3848570
[2-(methylaminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63249167
(2,2-dimethylmorpholin-4-yl)-(1-phenylcyclobutyl)methanone
CID 86983017

Frequently Asked Questions

What is the IUPAC name of N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide?
The IUPAC name of N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide (CID 3822144) is N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide.
What is the SMILES notation for N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide?
The canonical SMILES for N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide is CC(=O)NCSCCC(=O)N1CCCN1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide?
The InChIKey is BHDYAQUTNUMKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-15(23)20-14-26-13-8-17(24)21-11-5-12-22(21)18(25)19(9-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3,(H,20,23).
What are the key properties of N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide?
N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide has a molecular weight of 375.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-oxo-3-[2-(1-phenylcyclopropanecarbonyl)pyrazolidin-1-yl]propyl]sulfanylmethyl]acetamide is sourced from PubChem (CID 3822144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).