N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide

C19H17FN4O — CID 6874619

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-13-18(14(2)24(23-13)17-6-4-3-5-7-17)12-21-22-19(25)15-8-10-16(20)11-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+
InChIKeyHOZFVCCVQFBNRZ-CIAFOILYSA-N
MW336.37 g/mol
LogP3.39
Rot. Bonds4

About N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide (PubChem CID 6874619) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
PubChem CID6874619
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O/c1-13-18(14(2)24(23-13)17-6-4-3-5-7-17)12-21-22-19(25)15-8-10-16(20)11-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+
InChIKeyHOZFVCCVQFBNRZ-CIAFOILYSA-N
XLogP3.39
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.39
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-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide (CID 6874619) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
The InChIKey is HOZFVCCVQFBNRZ-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-13-18(14(2)24(23-13)17-6-4-3-5-7-17)12-21-22-19(25)15-8-10-16(20)11-9-15/h3-12H,1-2H3,(H,22,25)/b21-12+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide has a molecular weight of 336.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 6874619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).