N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide

C17H16FN5O — CID 124854830

IUPACN-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H16FN5O/c1-12-15(16(18)22(2)21-12)11-19-20-17(24)13-5-7-14(8-6-13)23-9-3-4-10-23/h3-11H,1-2H3,(H,20,24)/b19-11-
InChIKeyXYBKFJJGUFANDC-ODLFYWEKSA-N
MW325.35 g/mol
LogP2.42
Rot. Bonds4

About N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide

N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 124854830) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
PubChem CID124854830
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC NameN-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
SMILESCc1nn(C)c(F)c1/C=N\NC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H16FN5O/c1-12-15(16(18)22(2)21-12)11-19-20-17(24)13-5-7-14(8-6-13)23-9-3-4-10-23/h3-11H,1-2H3,(H,20,24)/b19-11-
InChIKeyXYBKFJJGUFANDC-ODLFYWEKSA-N
XLogP2.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide (CID 124854830) is N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide is Cc1nn(C)c(F)c1/C=N\NC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
The InChIKey is XYBKFJJGUFANDC-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-12-15(16(18)22(2)21-12)11-19-20-17(24)13-5-7-14(8-6-13)23-9-3-4-10-23/h3-11H,1-2H3,(H,20,24)/b19-11-.
What are the key properties of N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide?
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 325.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 124854830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).