(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole

C15H12FN3O2 — CID 877364

IUPAC(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C15H12FN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2/t14-/m0/s1
InChIKeyPRKXTZZCVZYYQE-AWEZNQCLSA-N
MW285.28 g/mol
LogP3.17
Rot. Bonds3

About (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole

(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 877364) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
PubChem CID877364
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C15H12FN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2/t14-/m0/s1
InChIKeyPRKXTZZCVZYYQE-AWEZNQCLSA-N
XLogP3.17
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
2-chloro-5-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]pyridine
CID 15238984
5-[4-[3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenyl]-2H-tetrazole
CID 139267181
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
CID 6945530
6-hydroxy-1,3-dimethyl-5-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969926
6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804724
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
5-[4-(4-fluorophenyl)phenyl]-3-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 18175524
3-(4-bromophenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 15628692
2-[5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzo[e][1]benzofuran-1-amine
CID 11360768
4-(4-nitrophenyl)azetidin-2-one
CID 55255418

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole (CID 877364) is (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole is O=[N+]([O-])c1ccc(C2=NN[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is PRKXTZZCVZYYQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-8,14,17H,9H2/t14-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole?
(5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 285.28 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).