N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide

C13H13FN4O — CID 5412158

IUPACN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-3-5-12(14)6-4-10/h3-8H,1-2H3,(H,17,19)/b15-7-
InChIKeyMDYBBNNUNVORBS-CHHVJCJISA-N
MW260.27 g/mol
LogP1.63
Rot. Bonds3

About N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide

N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide (PubChem CID 5412158) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
PubChem CID5412158
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC NameN-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-3-5-12(14)6-4-10/h3-8H,1-2H3,(H,17,19)/b15-7-
InChIKeyMDYBBNNUNVORBS-CHHVJCJISA-N
XLogP1.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide (CID 5412158) is N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide is Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C.
What is the InChIKey of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The InChIKey is MDYBBNNUNVORBS-CHHVJCJISA-N. The full InChI is InChI=1S/C13H13FN4O/c1-9-11(8-16-18(9)2)7-15-17-13(19)10-3-5-12(14)6-4-10/h3-8H,1-2H3,(H,17,19)/b15-7-.
What are the key properties of N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide has a molecular weight of 260.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 5412158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).