3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole

C19H13N3O2S — CID 102358360

IUPAC3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3cccs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-13H
InChIKeyKKZVRBHEOGSNMN-UHFFFAOYSA-N
MW347.40 g/mol
LogP5.18
Rot. Bonds4

About 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole

3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole (PubChem CID 102358360) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
PubChem CID102358360
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3cccs3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H13N3O2S/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-13H
InChIKeyKKZVRBHEOGSNMN-UHFFFAOYSA-N
XLogP5.18
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-thiophen-2-ylpyrazol-5-amine
CID 43381256
2-(4-nitrophenyl)thiophene
CID 609512
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
1,3,5-triphenylpyrazole
CID 626614
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
5-methyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-2-phenyl-1,2,4-triazol-3-one
CID 56849928
2-(3,5-diphenylpyrazol-1-yl)-5-nitropyridine
CID 12602752
2-[(4-nitrophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659585
5-[[5-(4-nitrophenyl)-1-phenylpyrazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 156598078
2-cyano-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 3444886
N-[(2R)-3-methylbutan-2-yl]-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 7397683
3-(4-fluorophenyl)-5-thiophen-2-yl-1-(2,4,6-trichlorophenyl)pyrazole
CID 102456242

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole?
The IUPAC name of 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole (CID 102358360) is 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole is O=[N+]([O-])c1ccc(-c2cc(-c3cccs3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole?
The InChIKey is KKZVRBHEOGSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2S/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-13H.
What are the key properties of 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole?
3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole has a molecular weight of 347.40 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole is sourced from PubChem (CID 102358360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).