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

C15H17N5O4 — CID 6252712

IUPAC3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide
SMILESC/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O4/c1-9(11-3-5-12(6-4-11)20(23)24)16-18-14(21)8-7-13-10(2)17-19-15(13)22/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22)/b16-9-
InChIKeyNUABHOCVBQUCRU-SXGWCWSVSA-N
MW331.33 g/mol
LogP1.39
Rot. Bonds6

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

3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide (PubChem CID 6252712) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide
PubChem CID6252712
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide
SMILESC/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O4/c1-9(11-3-5-12(6-4-11)20(23)24)16-18-14(21)8-7-13-10(2)17-19-15(13)22/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22)/b16-9-
InChIKeyNUABHOCVBQUCRU-SXGWCWSVSA-N
XLogP1.39
TPSA133.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6981886
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 6054179
N-(2,4-dimethylphenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 3352206
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
N-(4-ethoxyphenyl)-N'-[(Z)-1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 6067598
2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4018140
N-(2-chlorophenyl)-N'-[1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 5254130
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]propanamide
CID 5392898
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide?
The IUPAC name of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide (CID 6252712) is 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide.
What is the SMILES notation for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide?
The canonical SMILES for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide is C/C(=N/NC(=O)CCc1c(C)[nH][nH]c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide?
The InChIKey is NUABHOCVBQUCRU-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-9(11-3-5-12(6-4-11)20(23)24)16-18-14(21)8-7-13-10(2)17-19-15(13)22/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,22)/b16-9-.
What are the key properties of 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide?
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide has a molecular weight of 331.33 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]propanamide is sourced from PubChem (CID 6252712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).