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

C24H17BrFN5O — CID 57401181

IUPAC4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole
SMILESO=NN1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17BrFN5O/c25-18-10-6-16(7-11-18)22-14-23(31(27-22)29-32)21-15-30(20-4-2-1-3-5-20)28-24(21)17-8-12-19(26)13-9-17/h1-13,15,23H,14H2/t23-/m1/s1
InChIKeyWVFAXYDGNUMRRQ-HSZRJFAPSA-N
MW490.34 g/mol
LogP6.27
Rot. Bonds5

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

4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole (PubChem CID 57401181) has the molecular formula C24H17BrFN5O and a molecular weight of 490.34 g/mol. Its IUPAC name is 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole
PubChem CID57401181
Molecular FormulaC24H17BrFN5O
Molecular Weight490.34 g/mol
Exact Mass489.06
IUPAC Name4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole
SMILESO=NN1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17BrFN5O/c25-18-10-6-16(7-11-18)22-14-23(31(27-22)29-32)21-15-30(20-4-2-1-3-5-20)28-24(21)17-8-12-19(26)13-9-17/h1-13,15,23H,14H2/t23-/m1/s1
InChIKeyWVFAXYDGNUMRRQ-HSZRJFAPSA-N
XLogP6.27
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole?
The IUPAC name of 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole (CID 57401181) is 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole is O=NN1N=C(c2ccc(Br)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole?
The InChIKey is WVFAXYDGNUMRRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H17BrFN5O/c25-18-10-6-16(7-11-18)22-14-23(31(27-22)29-32)21-15-30(20-4-2-1-3-5-20)28-24(21)17-8-12-19(26)13-9-17/h1-13,15,23H,14H2/t23-/m1/s1.
What are the key properties of 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole?
4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole has a molecular weight of 490.34 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole is sourced from PubChem (CID 57401181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).