2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

C14H15N5O4 — CID 2875260

IUPAC2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1C(=O)NN=C1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O4/c1-8(10-4-3-5-11(6-10)19(22)23)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,12H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyFRYYUCRGMMZORN-UHFFFAOYSA-N
MW317.31 g/mol
LogP0.95
Rot. Bonds5

About 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 2875260) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
PubChem CID2875260
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CC1C(=O)NN=C1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O4/c1-8(10-4-3-5-11(6-10)19(22)23)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,12H,7H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyFRYYUCRGMMZORN-UHFFFAOYSA-N
XLogP0.95
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(3-nitrophenyl)methylideneamino]acetamide
CID 2878758
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5402570
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
2-(3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 927162
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
2-(2,4-dimethylanilino)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 968312

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (CID 2875260) is 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CC1C(=O)NN=C1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is FRYYUCRGMMZORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-8(10-4-3-5-11(6-10)19(22)23)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,12H,7H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 317.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 2875260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).