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

C13H16FN7O3 — CID 119055877

IUPACN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)CCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16FN7O3/c1-8-6-11(21(23)24)18-20(8)5-4-12(22)16-15-7-10-9(2)17-19(3)13(10)14/h6-7H,4-5H2,1-3H3,(H,16,22)/b15-7+
InChIKeyBLYMQHUVEJYFMH-VIZOYTHASA-N
MW337.32 g/mol
LogP0.82
Rot. Bonds6

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

N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 119055877) 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]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID119055877
Molecular FormulaC13H16FN7O3
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)CCn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16FN7O3/c1-8-6-11(21(23)24)18-20(8)5-4-12(22)16-15-7-10-9(2)17-19(3)13(10)14/h6-7H,4-5H2,1-3H3,(H,16,22)/b15-7+
InChIKeyBLYMQHUVEJYFMH-VIZOYTHASA-N
XLogP0.82
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.82
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

3-(5-methyl-3-nitropyrazol-1-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 6210816
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055879
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 119055887
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 119055902
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 119055937
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 124848723
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
CID 119055838
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848254
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 119055877) is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nn(C)c(F)c1/C=N/NC(=O)CCn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BLYMQHUVEJYFMH-VIZOYTHASA-N. The full InChI is InChI=1S/C13H16FN7O3/c1-8-6-11(21(23)24)18-20(8)5-4-12(22)16-15-7-10-9(2)17-19(3)13(10)14/h6-7H,4-5H2,1-3H3,(H,16,22)/b15-7+.
What are the key properties of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 337.32 g/mol, XLogP of 0.82, 6 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]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 119055877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).