N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C13H16FN7O3 — CID 119055879

IUPACN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)C(C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16FN7O3/c1-7-5-11(21(23)24)18-20(7)9(3)13(22)16-15-6-10-8(2)17-19(4)12(10)14/h5-6,9H,1-4H3,(H,16,22)/b15-6+
InChIKeyZWGCVQKCWKFXIV-GIDUJCDVSA-N
MW337.32 g/mol
LogP0.99
Rot. Bonds5

About N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 119055879) has the molecular formula C13H16FN7O3 and a molecular weight of 337.32 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID119055879
Molecular FormulaC13H16FN7O3
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)C(C)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16FN7O3/c1-7-5-11(21(23)24)18-20(7)9(3)13(22)16-15-6-10-8(2)17-19(4)12(10)14/h5-6,9H,1-4H3,(H,16,22)/b15-6+
InChIKeyZWGCVQKCWKFXIV-GIDUJCDVSA-N
XLogP0.99
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19538689
N-(2-hydroxyethyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538763
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
CID 119055838
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538903
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-nitro-1H-pyrazole-5-carboxamide
CID 171130891
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 19538908
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 119055879) is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nn(C)c(F)c1/C=N/NC(=O)C(C)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ZWGCVQKCWKFXIV-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H16FN7O3/c1-7-5-11(21(23)24)18-20(7)9(3)13(22)16-15-6-10-8(2)17-19(4)12(10)14/h5-6,9H,1-4H3,(H,16,22)/b15-6+.
What are the key properties of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 337.32 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 119055879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).