4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol

C21H16FN3O3 — CID 2848661

IUPAC4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O3/c22-16-5-1-15(2-6-16)21-13-20(14-3-11-19(26)12-4-14)23-24(21)17-7-9-18(10-8-17)25(27)28/h1-12,21,26H,13H2
InChIKeyHPYCSMRZVJTSRQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.80
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol

4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 2848661) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
PubChem CID2848661
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O3/c22-16-5-1-15(2-6-16)21-13-20(14-3-11-19(26)12-4-14)23-24(21)17-7-9-18(10-8-17)25(27)28/h1-12,21,26H,13H2
InChIKeyHPYCSMRZVJTSRQ-UHFFFAOYSA-N
XLogP4.80
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol (CID 2848661) is 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is O=[N+]([O-])c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is HPYCSMRZVJTSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c22-16-5-1-15(2-6-16)21-13-20(14-3-11-19(26)12-4-14)23-24(21)17-7-9-18(10-8-17)25(27)28/h1-12,21,26H,13H2.
What are the key properties of 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol?
4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 377.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 2848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).