2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

C12H13N5O2 — CID 5402530

IUPAC2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESCC1=NNC(=O)[C@H]1CC(=O)N/N=C\c1cccnc1
InChIInChI=1S/C12H13N5O2/c1-8-10(12(19)17-15-8)5-11(18)16-14-7-9-3-2-4-13-6-9/h2-4,6-7,10H,5H2,1H3,(H,16,18)(H,17,19)/b14-7-/t10-/m0/s1
InChIKeyQVNUZVAUOGGLCA-IXIHQHOXSA-N
MW259.27 g/mol
LogP0.04
Rot. Bonds4

About 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide

2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (PubChem CID 5402530) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
PubChem CID5402530
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
SMILESCC1=NNC(=O)[C@H]1CC(=O)N/N=C\c1cccnc1
InChIInChI=1S/C12H13N5O2/c1-8-10(12(19)17-15-8)5-11(18)16-14-7-9-3-2-4-13-6-9/h2-4,6-7,10H,5H2,1H3,(H,16,18)(H,17,19)/b14-7-/t10-/m0/s1
InChIKeyQVNUZVAUOGGLCA-IXIHQHOXSA-N
XLogP0.04
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.04
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'}

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Related Compounds

2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3787566
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405345
N-[(Z)-(4-bromophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5415045
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2878758
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 135473330
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136815433
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N,N'-bis(pyridin-3-ylmethylideneamino)pentanediamide
CID 4208581
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
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide (CID 5402530) is 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is CC1=NNC(=O)[C@H]1CC(=O)N/N=C\c1cccnc1.
What is the InChIKey of 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
The InChIKey is QVNUZVAUOGGLCA-IXIHQHOXSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8-10(12(19)17-15-8)5-11(18)16-14-7-9-3-2-4-13-6-9/h2-4,6-7,10H,5H2,1H3,(H,16,18)(H,17,19)/b14-7-/t10-/m0/s1.
What are the key properties of 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide?
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide has a molecular weight of 259.27 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 5402530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).