N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

C13H13BrN4O2 — CID 5405345

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3,(H,17,19)(H,18,20)/b15-7-/t11-/m1/s1
InChIKeySHFSIKCFZCLTIL-LYGDGENHSA-N
MW337.18 g/mol
LogP1.41
Rot. Bonds4

About N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (PubChem CID 5405345) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
PubChem CID5405345
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3,(H,17,19)(H,18,20)/b15-7-/t11-/m1/s1
InChIKeySHFSIKCFZCLTIL-LYGDGENHSA-N
XLogP1.41
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 51.41
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)-(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
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 3787566
2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5402530
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide
CID 135473330
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N,N'-bis[(3-bromophenyl)methylideneamino]butanediamide
CID 3105341
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136815433

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (CID 5405345) is N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is CC1=NNC(=O)[C@@H]1CC(=O)N/N=C\c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The InChIKey is SHFSIKCFZCLTIL-LYGDGENHSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-11(13(20)18-16-8)6-12(19)17-15-7-9-3-2-4-10(14)5-9/h2-5,7,11H,6H2,1H3,(H,17,19)(H,18,20)/b15-7-/t11-/m1/s1.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide has a molecular weight of 337.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is sourced from PubChem (CID 5405345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).