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

C30H22FN5O2 — CID 71600595

IUPAC4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C30H22FN5O2/c31-23-16-14-21(15-17-23)28-19-29(35(32-28)25-11-5-2-6-12-25)27-20-34(24-9-3-1-4-10-24)33-30(27)22-8-7-13-26(18-22)36(37)38/h1-18,20,29H,19H2
InChIKeyOLGABMSPGJJPDS-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.94
Rot. Bonds6

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

4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole (PubChem CID 71600595) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole
PubChem CID71600595
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C30H22FN5O2/c31-23-16-14-21(15-17-23)28-19-29(35(32-28)25-11-5-2-6-12-25)27-20-34(24-9-3-1-4-10-24)33-30(27)22-8-7-13-26(18-22)36(37)38/h1-18,20,29H,19H2
InChIKeyOLGABMSPGJJPDS-UHFFFAOYSA-N
XLogP6.94
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
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 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole?
The IUPAC name of 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole (CID 71600595) is 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole is O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole?
The InChIKey is OLGABMSPGJJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c31-23-16-14-21(15-17-23)28-19-29(35(32-28)25-11-5-2-6-12-25)27-20-34(24-9-3-1-4-10-24)33-30(27)22-8-7-13-26(18-22)36(37)38/h1-18,20,29H,19H2.
What are the key properties of 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole?
4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole has a molecular weight of 503.54 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3-nitrophenyl)-1-phenylpyrazole is sourced from PubChem (CID 71600595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).