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

C11H12FN7O3 — CID 119055838

IUPACN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H12FN7O3/c1-6-7(10(12)18(3)16-6)4-13-15-11(20)9-8(19(21)22)5-14-17(9)2/h4-5H,1-3H3,(H,15,20)/b13-4+
InChIKeyMRTNUVHFRJORSB-YIXHJXPBSA-N
MW309.26 g/mol
LogP0.27
Rot. Bonds4

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

N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 119055838) has the molecular formula C11H12FN7O3 and a molecular weight of 309.26 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID119055838
Molecular FormulaC11H12FN7O3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H12FN7O3/c1-6-7(10(12)18(3)16-6)4-13-15-11(20)9-8(19(21)22)5-14-17(9)2/h4-5H,1-3H3,(H,15,20)/b13-4+
InChIKeyMRTNUVHFRJORSB-YIXHJXPBSA-N
XLogP0.27
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 50.27
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-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-nitro-1H-pyrazole-5-carboxamide
CID 171130891
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 171131026
4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171131005
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055879
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 119055807
1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 124842333
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 124854830
4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6874672
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide (CID 119055838) is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(F)c1/C=N/NC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is MRTNUVHFRJORSB-YIXHJXPBSA-N. The full InChI is InChI=1S/C11H12FN7O3/c1-6-7(10(12)18(3)16-6)4-13-15-11(20)9-8(19(21)22)5-14-17(9)2/h4-5H,1-3H3,(H,15,20)/b13-4+.
What are the key properties of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 309.26 g/mol, XLogP of 0.27, 4 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]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 119055838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).