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

C24H17FN6O3 — CID 71594536

IUPAC3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2
InChIKeyKRZMTGRVVKNXRA-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.42
Rot. Bonds6

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

3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 71594536) has the molecular formula C24H17FN6O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID71594536
Molecular FormulaC24H17FN6O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Name3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESO=NN1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2
InChIKeyKRZMTGRVVKNXRA-UHFFFAOYSA-N
XLogP5.42
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-4-{2,4,6-trisnitrophenyl}-1H-pyrazole
CID 4249116
3-(2-Fluorophenyl)-5-methyl-2-[(3-nitrophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591403
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5341356
5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
1,3-diphenyl-1H-pyrazole-4-carbaldehyde (4-nitrophenyl)hydrazone
CID 5750556
3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
CID 6903762
(Z)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 8151388
4-{(2E)-2-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-3-nitrobenzonitrile
CID 9658878
(Z)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 70684091
1-[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-propyl-4-piperidyl)methyl]methanamine
CID 73352611
1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
CID 118734051
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16188349

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 71594536) is 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is O=NN1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is KRZMTGRVVKNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O3/c25-18-11-9-16(10-12-18)24-21(15-29(27-24)19-6-2-1-3-7-19)23-14-22(26-30(23)28-32)17-5-4-8-20(13-17)31(33)34/h1-13,15,23H,14H2.
What are the key properties of 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 456.44 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 71594536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).