2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid

C10H8N4O7 — CID 57258416

IUPAC2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid
SMILESCN1NC([N+](=O)[O-])=C(C(=O)O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H8N4O7/c1-12-6(4-5-2-3-7(21-5)13(17)18)8(10(15)16)9(11-12)14(19)20/h2-4,11H,1H3,(H,15,16)
InChIKeyJTJUGWVRNHFFPL-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.55
Rot. Bonds4

About 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid

2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid (PubChem CID 57258416) has the molecular formula C10H8N4O7 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid
PubChem CID57258416
Molecular FormulaC10H8N4O7
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid
SMILESCN1NC([N+](=O)[O-])=C(C(=O)O)C1=Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H8N4O7/c1-12-6(4-5-2-3-7(21-5)13(17)18)8(10(15)16)9(11-12)14(19)20/h2-4,11H,1H3,(H,15,16)
InChIKeyJTJUGWVRNHFFPL-UHFFFAOYSA-N
XLogP0.55
TPSA151.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-hydroxyethyl)-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid
CID 57093407
N-[(5Z)-3-methyl-5-[(5-nitrofuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 23275509
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
(5Z)-2-methylimino-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135789836
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
4-[3-methylidene-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazolidin-1-yl]benzoic acid
CID 4651135
azane;5-nitrofuran-2-carbaldehyde
CID 174516774
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid (CID 57258416) is 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid is CN1NC([N+](=O)[O-])=C(C(=O)O)C1=Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid?
The InChIKey is JTJUGWVRNHFFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O7/c1-12-6(4-5-2-3-7(21-5)13(17)18)8(10(15)16)9(11-12)14(19)20/h2-4,11H,1H3,(H,15,16).
What are the key properties of 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid?
2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-3-[(5-nitrofuran-2-yl)methylidene]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 57258416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).