3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide

C17H20N4O2 — CID 2868442

IUPAC3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
SMILESCC(C=NNC(=O)CCC1C(=O)NN=C1C)=Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12(10-14-6-4-3-5-7-14)11-18-20-16(22)9-8-15-13(2)19-21-17(15)23/h3-7,10-11,15H,8-9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKCPCPLJHHOSEPY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.09
Rot. Bonds6

About 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide

3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide (PubChem CID 2868442) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
PubChem CID2868442
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide
SMILESCC(C=NNC(=O)CCC1C(=O)NN=C1C)=Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12(10-14-6-4-3-5-7-14)11-18-20-16(22)9-8-15-13(2)19-21-17(15)23/h3-7,10-11,15H,8-9H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyKCPCPLJHHOSEPY-UHFFFAOYSA-N
XLogP2.09
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N,N'-bis[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]hexanediamide
CID 6369714
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(E)-(2-fluorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98064648
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 5197600

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide?
The IUPAC name of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide (CID 2868442) is 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide.
What is the SMILES notation for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide?
The canonical SMILES for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide is CC(C=NNC(=O)CCC1C(=O)NN=C1C)=Cc1ccccc1.
What is the InChIKey of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide?
The InChIKey is KCPCPLJHHOSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(10-14-6-4-3-5-7-14)11-18-20-16(22)9-8-15-13(2)19-21-17(15)23/h3-7,10-11,15H,8-9H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide?
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide has a molecular weight of 312.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]propanamide is sourced from PubChem (CID 2868442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).