3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole

C16H11N3O4 — CID 46887990

IUPAC3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C16H11N3O4/c20-19(21)12-4-1-10(2-5-12)13-8-14(18-17-13)11-3-6-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,17,18)
InChIKeyJDWQCBOTYFAGCW-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.38
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole

3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole (PubChem CID 46887990) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole
PubChem CID46887990
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C16H11N3O4/c20-19(21)12-4-1-10(2-5-12)13-8-14(18-17-13)11-3-6-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,17,18)
InChIKeyJDWQCBOTYFAGCW-UHFFFAOYSA-N
XLogP3.38
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Emrusolmin
CID 44608289
Sbb027123
CID 1477766
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(4-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888879
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(3-nitrophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6888970
(E)-1-(4-aminophenyl)-3-(3-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)prop-2-en-1-one
CID 117935682
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 117935850
5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11302666
3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 2823341
5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1H-pyrazole
CID 46887957
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 46887958
3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 46887960
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]aniline
CID 89930955

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole (CID 46887990) is 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole is O=[N+]([O-])c1ccc(-c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is JDWQCBOTYFAGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-19(21)12-4-1-10(2-5-12)13-8-14(18-17-13)11-3-6-15-16(7-11)23-9-22-15/h1-8H,9H2,(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole?
3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole has a molecular weight of 309.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 46887990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).