3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

C22H16FN5OS — CID 57392487

IUPAC3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)22-18(14-27(25-22)17-5-2-1-3-6-17)20-13-19(24-28(20)26-29)21-7-4-12-30-21/h1-12,14,20H,13H2/t20-/m1/s1
InChIKeyWHEFLOYIPFHFLM-HXUWFJFHSA-N
MW417.47 g/mol
LogP5.57
Rot. Bonds5

About 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 57392487) has the molecular formula C22H16FN5OS and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID57392487
Molecular FormulaC22H16FN5OS
Molecular Weight417.47 g/mol
Exact Mass417.11
IUPAC Name3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)22-18(14-27(25-22)17-5-2-1-3-6-17)20-13-19(24-28(20)26-29)21-7-4-12-30-21/h1-12,14,20H,13H2/t20-/m1/s1
InChIKeyWHEFLOYIPFHFLM-HXUWFJFHSA-N
XLogP5.57
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 57392487) is 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is O=NN1N=C(c2cccs2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is WHEFLOYIPFHFLM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H16FN5OS/c23-16-10-8-15(9-11-16)22-18(14-27(25-22)17-5-2-1-3-6-17)20-13-19(24-28(20)26-29)21-7-4-12-30-21/h1-12,14,20H,13H2/t20-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 417.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 57392487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).