3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide

C13H16N4O2S — CID 4220480

IUPAC3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESC=C1NNC(=O)C1CCC(=O)NN=Cc1sccc1C
InChIInChI=1S/C13H16N4O2S/c1-8-5-6-20-11(8)7-14-16-12(18)4-3-10-9(2)15-17-13(10)19/h5-7,10,15H,2-4H2,1H3,(H,16,18)(H,17,19)
InChIKeyKAJZEHRSYHIBNG-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.05
Rot. Bonds5

About 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide

3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 4220480) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID4220480
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESC=C1NNC(=O)C1CCC(=O)NN=Cc1sccc1C
InChIInChI=1S/C13H16N4O2S/c1-8-5-6-20-11(8)7-14-16-12(18)4-3-10-9(2)15-17-13(10)19/h5-7,10,15H,2-4H2,1H3,(H,16,18)(H,17,19)
InChIKeyKAJZEHRSYHIBNG-UHFFFAOYSA-N
XLogP1.05
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 135679266
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7064167
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 4113119
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-methylidene-5-oxopyrazolidin-4-yl)propanamide
CID 135615647
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
CID 3481612
N-[(3-methylthiophen-2-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 671297
2-(2,6-dimethylphenoxy)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 909241
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948582

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 4220480) is 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide is C=C1NNC(=O)C1CCC(=O)NN=Cc1sccc1C.
What is the InChIKey of 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is KAJZEHRSYHIBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8-5-6-20-11(8)7-14-16-12(18)4-3-10-9(2)15-17-13(10)19/h5-7,10,15H,2-4H2,1H3,(H,16,18)(H,17,19).
What are the key properties of 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 292.36 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 4220480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).