N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

C12H14N4O3 — CID 6897558

IUPACN-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1CCC(=O)N/N=C/c1ccco1
InChIInChI=1S/C12H14N4O3/c1-8-10(12(18)16-14-8)4-5-11(17)15-13-7-9-3-2-6-19-9/h2-3,6-7H,4-5H2,1H3,(H,15,17)(H2,14,16,18)/b13-7+
InChIKeyJSIWBMZLXWWKDU-NTUHNPAUSA-N
MW262.27 g/mol
LogP0.69
Rot. Bonds5

About N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (PubChem CID 6897558) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
PubChem CID6897558
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCc1[nH][nH]c(=O)c1CCC(=O)N/N=C/c1ccco1
InChIInChI=1S/C12H14N4O3/c1-8-10(12(18)16-14-8)4-5-11(17)15-13-7-9-3-2-6-19-9/h2-3,6-7H,4-5H2,1H3,(H,15,17)(H2,14,16,18)/b13-7+
InChIKeyJSIWBMZLXWWKDU-NTUHNPAUSA-N
XLogP0.69
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
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,N'-bis(furan-2-ylmethylideneamino)decanediamide
CID 5226719
3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7064167
N'-[(Z)-furan-2-ylmethylideneamino]-N-(4-methylphenyl)butanediamide
CID 6053974
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
N-(2,5-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 3289300
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 91897432
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6864719
(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
CID 45050499
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6872325
N-[(Z)-furan-2-ylmethylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538062
N-(2,3-dimethylphenyl)-N'-(furan-2-ylmethylideneamino)butanediamide
CID 4164018
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991

Frequently Asked Questions

What is the IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (CID 6897558) is N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is Cc1[nH][nH]c(=O)c1CCC(=O)N/N=C/c1ccco1.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The InChIKey is JSIWBMZLXWWKDU-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-10(12(18)16-14-8)4-5-11(17)15-13-7-9-3-2-6-19-9/h2-3,6-7H,4-5H2,1H3,(H,15,17)(H2,14,16,18)/b13-7+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide has a molecular weight of 262.27 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 6897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).