2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

C21H15FN4OS — CID 6904822

IUPAC2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1F
InChIInChI=1S/C21H15FN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-15-14-26(16-7-2-1-3-8-16)25-20(15)19-11-6-12-28-19/h1-14H,(H,24,27)/b23-13+
InChIKeyZKUTUQGRBUSQEL-YDZHTSKRSA-N
MW390.44 g/mol
LogP4.50
Rot. Bonds5

About 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide

2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (PubChem CID 6904822) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
PubChem CID6904822
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1F
InChIInChI=1S/C21H15FN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-15-14-26(16-7-2-1-3-8-16)25-20(15)19-11-6-12-28-19/h1-14H,(H,24,27)/b23-13+
InChIKeyZKUTUQGRBUSQEL-YDZHTSKRSA-N
XLogP4.50
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.50
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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Related Compounds

1-Phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
CID 620226
N-benzyl-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2529430
phenyl[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814851
[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 6904022
5-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
1H-Pyrazole-4-carboxamide, N-2-naphthalenyl-1-phenyl-3-(2-thienyl)-
CID 2308236
(4-Phenylpiperazin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2312348
N-[4-(dimethylamino)phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2336084
1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
1-phenyl-N-(pyridin-4-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 5161671
5-(1-benzyl-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10470023
N-hydroxy-5-(1-phenethyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 11723098

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The IUPAC name of 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide (CID 6904822) is 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The canonical SMILES for 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
The InChIKey is ZKUTUQGRBUSQEL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-18-10-5-4-9-17(18)21(27)24-23-13-15-14-26(16-7-2-1-3-8-16)25-20(15)19-11-6-12-28-19/h1-14H,(H,24,27)/b23-13+.
What are the key properties of 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide?
2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide has a molecular weight of 390.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 6904822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).