3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide

C15H15F3N4O2 — CID 5402676

IUPAC3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c1-9-11(14(24)22-20-9)6-7-13(23)21-19-8-10-4-2-3-5-12(10)15(16,17)18/h2-5,8,11H,6-7H2,1H3,(H,21,23)(H,22,24)/b19-8-/t11-/m0/s1
InChIKeySRGUQQPTILLCLK-VDZJHUJMSA-N
MW340.31 g/mol
LogP2.06
Rot. Bonds5

About 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide

3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 5402676) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID5402676
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2/c1-9-11(14(24)22-20-9)6-7-13(23)21-19-8-10-4-2-3-5-12(10)15(16,17)18/h2-5,8,11H,6-7H2,1H3,(H,21,23)(H,22,24)/b19-8-/t11-/m0/s1
InChIKeySRGUQQPTILLCLK-VDZJHUJMSA-N
XLogP2.06
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.06
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-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-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
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
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
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
N-[[2-(trifluoromethyl)phenyl]methylideneamino]decanamide
CID 5075472

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 5402676) is 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide is CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is SRGUQQPTILLCLK-VDZJHUJMSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-9-11(14(24)22-20-9)6-7-13(23)21-19-8-10-4-2-3-5-12(10)15(16,17)18/h2-5,8,11H,6-7H2,1H3,(H,21,23)(H,22,24)/b19-8-/t11-/m0/s1.
What are the key properties of 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 340.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 5402676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).