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

C13H16N4O2S — CID 5019917

IUPAC3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCC1=NNC(=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/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCVHQBTNDIHMTPG-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.41
Rot. Bonds5

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

3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide (PubChem CID 5019917) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
PubChem CID5019917
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
SMILESCC1=NNC(=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/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyCVHQBTNDIHMTPG-UHFFFAOYSA-N
XLogP1.41
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylidene-5-oxopyrazolidin-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 4220480
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
N-[(E)-(2-fluorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98064648
N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98129294
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
CID 2868442

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide (CID 5019917) is 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide is CC1=NNC(=O)C1CCC(=O)NN=Cc1sccc1C.
What is the InChIKey of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
The InChIKey is CVHQBTNDIHMTPG-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/h5-7,10H,3-4H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide?
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide has a molecular weight of 292.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 5019917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).