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

C24H17FN6O3 — CID 57394188

IUPAC3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2/t23-/m1/s1
InChIKeyKRZMTGRVVKNXRA-HSZRJFAPSA-N
MW456.44 g/mol
LogP5.42
Rot. Bonds6

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

3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 57394188) has the molecular formula C24H17FN6O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID57394188
Molecular FormulaC24H17FN6O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Name3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2/t23-/m1/s1
InChIKeyKRZMTGRVVKNXRA-HSZRJFAPSA-N
XLogP5.42
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 57394188) is 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is O=NN1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is KRZMTGRVVKNXRA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2/t23-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 456.44 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 57394188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).