1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole

C27H18N4O4 — CID 23583323

IUPAC1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)cc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H18N4O4/c32-30(33)23-15-16-25(27(17-23)31(34)35)29-26(22-9-5-2-6-10-22)18-24(28-29)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-18H
InChIKeyJJYWUJIAVRLWEE-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.69
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole

1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole (PubChem CID 23583323) has the molecular formula C27H18N4O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
PubChem CID23583323
Molecular FormulaC27H18N4O4
Molecular Weight462.47 g/mol
Exact Mass462.13
IUPAC Name1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)cc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H18N4O4/c32-30(33)23-15-16-25(27(17-23)31(34)35)29-26(22-9-5-2-6-10-22)18-24(28-29)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-18H
InChIKeyJJYWUJIAVRLWEE-UHFFFAOYSA-N
XLogP6.69
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.69
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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Related Compounds

1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
CID 154706591
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole
CID 154725966
2-(3,5-diphenylpyrazol-1-yl)-5-nitropyridine
CID 12602752
2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
CID 163214713
3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
CID 102358360
1,3,5-triphenylpyrazole
CID 626614
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole (CID 23583323) is 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)cc2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole?
The InChIKey is JJYWUJIAVRLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4/c32-30(33)23-15-16-25(27(17-23)31(34)35)29-26(22-9-5-2-6-10-22)18-24(28-29)21-13-11-20(12-14-21)19-7-3-1-4-8-19/h1-18H.
What are the key properties of 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole?
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole has a molecular weight of 462.47 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole is sourced from PubChem (CID 23583323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).