1-(4-nitrophenyl)-3,4,5-triphenylpyrazole

C27H19N3O2 — CID 59515058

IUPAC1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O2/c31-30(32)24-18-16-23(17-19-24)29-27(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)26(28-29)21-12-6-2-7-13-21/h1-19H
InChIKeyWPPBEROKLJSVQT-UHFFFAOYSA-N
MW417.47 g/mol
LogP6.78
Rot. Bonds5

About 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole

1-(4-nitrophenyl)-3,4,5-triphenylpyrazole (PubChem CID 59515058) has the molecular formula C27H19N3O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
PubChem CID59515058
Molecular FormulaC27H19N3O2
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O2/c31-30(32)24-18-16-23(17-19-24)29-27(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)26(28-29)21-12-6-2-7-13-21/h1-19H
InChIKeyWPPBEROKLJSVQT-UHFFFAOYSA-N
XLogP6.78
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 56.78
H-Bond Donors ≤ 50
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

4-amino-2-(4-nitrophenyl)-5-phenylpyrazole-3-carbonitrile
CID 102139340
N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline
CID 59515054
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
[3-(benzenesulfonyl)-1-(4-nitrophenyl)-5-phenylpyrazol-4-yl]-phenylmethanone
CID 13451840
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
3-(4-methylphenyl)-1-(4-nitrophenyl)indazole
CID 10215228
3-acetyl-1-(4-nitrophenyl)-5-phenyl-1,2,4-triazin-6-one
CID 541184
5-nitro-2-(4-nitro-3,5-diphenylpyrazol-1-yl)pyridine
CID 12661221
1-(4-methoxyphenyl)-3,5-bis(4-methylphenyl)-4-phenylpyrazole
CID 56589754
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
2,2,4,4,6,6-hexakis[4-(1,3,5-triphenylpyrazol-4-yl)phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 132562543

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole (CID 59515058) is 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole?
The InChIKey is WPPBEROKLJSVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O2/c31-30(32)24-18-16-23(17-19-24)29-27(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)26(28-29)21-12-6-2-7-13-21/h1-19H.
What are the key properties of 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole?
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole has a molecular weight of 417.47 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3,4,5-triphenylpyrazole is sourced from PubChem (CID 59515058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).