3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide

C13H16N4O2S — CID 7064167

IUPAC3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCc1ccsc1/C=N/NC(=O)CCc1c(C)[nH][nH]c1=O
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/h5-7H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19)/b14-7+
InChIKeyQIAGAMLBFFZJGG-VGOFMYFVSA-N
MW292.36 g/mol
LogP1.46
Rot. Bonds5

About 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide

3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 7064167) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID7064167
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCc1ccsc1/C=N/NC(=O)CCc1c(C)[nH][nH]c1=O
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/h5-7H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19)/b14-7+
InChIKeyQIAGAMLBFFZJGG-VGOFMYFVSA-N
XLogP1.46
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6897558
N-[(3-methylthiophen-2-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 671297
3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 4220480
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6864719
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
CID 3481612
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6872325
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 681491
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91897432

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 7064167) is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide is Cc1ccsc1/C=N/NC(=O)CCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is QIAGAMLBFFZJGG-VGOFMYFVSA-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/h5-7H,3-4H2,1-2H3,(H,16,18)(H2,15,17,19)/b14-7+.
What are the key properties of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide?
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 292.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 7064167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).