5-benzyl-3-(3-nitrophenyl)-1H-pyrazole

C16H13N3O2 — CID 91385743

IUPAC5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C16H13N3O2/c20-19(21)15-8-4-7-13(10-15)16-11-14(17-18-16)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,17,18)
InChIKeyYOEQGUAOHATKBM-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.58
Rot. Bonds4

About 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole

5-benzyl-3-(3-nitrophenyl)-1H-pyrazole (PubChem CID 91385743) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
PubChem CID91385743
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1
InChIInChI=1S/C16H13N3O2/c20-19(21)15-8-4-7-13(10-15)16-11-14(17-18-16)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,17,18)
InChIKeyYOEQGUAOHATKBM-UHFFFAOYSA-N
XLogP3.58
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[3-(3-nitrophenyl)-6-oxo-1H-pyridazin-5-yl]acetic acid
CID 82446435
5-(aminomethyl)-3-(3-nitrophenyl)-1H-pyridazin-6-one
CID 82446437
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-methylphenyl)-5-[(3-methylphenyl)methyl]-1H-pyrazole
CID 71568660
4-[3-(3-nitrophenyl)-1H-pyrazol-5-yl]-2-(2-phenylethyl)piperidine
CID 139794582
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
3-benzyl-8-chloro-4-(3-nitrophenyl)quinoline
CID 66913941
3-(bromomethyl)-4-(3-nitrophenyl)-6-phenylpyridazine
CID 11726606
formic acid;1-nitro-3-phenylbenzene
CID 158057338

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole?
The IUPAC name of 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole (CID 91385743) is 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole is O=[N+]([O-])c1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1.
What is the InChIKey of 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole?
The InChIKey is YOEQGUAOHATKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-19(21)15-8-4-7-13(10-15)16-11-14(17-18-16)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,17,18).
What are the key properties of 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole?
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole has a molecular weight of 279.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 91385743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).