3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole

C24H18FN5O2 — CID 57401179

IUPAC3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESO=[N+]([O-])c1cccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H18FN5O2/c25-18-11-9-16(10-12-18)24-21(15-29(28-24)19-6-2-1-3-7-19)23-14-22(26-27-23)17-5-4-8-20(13-17)30(31)32/h1-13,15,23,27H,14H2/t23-/m1/s1
InChIKeyBEXGYEVZDAACLU-HSZRJFAPSA-N
MW427.44 g/mol
LogP5.03
Rot. Bonds5

About 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole

3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole (PubChem CID 57401179) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
PubChem CID57401179
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
SMILESO=[N+]([O-])c1cccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)c1
InChIInChI=1S/C24H18FN5O2/c25-18-11-9-16(10-12-18)24-21(15-29(28-24)19-6-2-1-3-7-19)23-14-22(26-27-23)17-5-4-8-20(13-17)30(31)32/h1-13,15,23,27H,14H2/t23-/m1/s1
InChIKeyBEXGYEVZDAACLU-HSZRJFAPSA-N
XLogP5.03
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole (CID 57401179) is 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole is O=[N+]([O-])c1cccc(C2=NN[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
The InChIKey is BEXGYEVZDAACLU-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H18FN5O2/c25-18-11-9-16(10-12-18)24-21(15-29(28-24)19-6-2-1-3-7-19)23-14-22(26-27-23)17-5-4-8-20(13-17)30(31)32/h1-13,15,23,27H,14H2/t23-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole?
3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole has a molecular weight of 427.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole is sourced from PubChem (CID 57401179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).