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

C14H15ClN4O2 — CID 98129294

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-9-11(14(21)19-17-9)6-7-13(20)18-16-8-10-4-2-3-5-12(10)15/h2-5,8,11H,6-7H2,1H3,(H,18,20)(H,19,21)/b16-8+/t11-/m0/s1
InChIKeyUFOHUCOSKDUOLE-AXLKIAQESA-N
MW306.75 g/mol
LogP1.69
Rot. Bonds5

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

N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (PubChem CID 98129294) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
PubChem CID98129294
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-9-11(14(21)19-17-9)6-7-13(20)18-16-8-10-4-2-3-5-12(10)15/h2-5,8,11H,6-7H2,1H3,(H,18,20)(H,19,21)/b16-8+/t11-/m0/s1
InChIKeyUFOHUCOSKDUOLE-AXLKIAQESA-N
XLogP1.69
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.69
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-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
N-[(E)-(2-fluorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98064648
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 6303742
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 129437702
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
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-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (CID 98129294) is N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccccc1Cl.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The InChIKey is UFOHUCOSKDUOLE-AXLKIAQESA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-9-11(14(21)19-17-9)6-7-13(20)18-16-8-10-4-2-3-5-12(10)15/h2-5,8,11H,6-7H2,1H3,(H,18,20)(H,19,21)/b16-8+/t11-/m0/s1.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide has a molecular weight of 306.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chlorophenyl)methylideneamino]-3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is sourced from PubChem (CID 98129294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).