4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid

C12H10N4O5 — CID 107347095

IUPAC4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
SMILESCCC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)cn1
InChIInChI=1S/C12H10N4O5/c1-2-10(17)8-4-3-7(5-13-8)15-6-9(16(20)21)11(14-15)12(18)19/h3-6H,2H2,1H3,(H,18,19)
InChIKeyLEXWFVXFGMQENE-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.47
Rot. Bonds5

About 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid

4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid (PubChem CID 107347095) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
PubChem CID107347095
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid
SMILESCCC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)cn1
InChIInChI=1S/C12H10N4O5/c1-2-10(17)8-4-3-7(5-13-8)15-6-9(16(20)21)11(14-15)12(18)19/h3-6H,2H2,1H3,(H,18,19)
InChIKeyLEXWFVXFGMQENE-UHFFFAOYSA-N
XLogP1.47
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(3-nitropyrazol-1-yl)pyridine-2-carboxylic acid
CID 115491066
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107346975
1-(4-ethyl-3-oxopyrazin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347104
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128
3,3,3-trifluoro-1-(4-nitro-1-phenylpyrazol-3-yl)propan-1-one
CID 176706004
1-[6-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-4-nitropyrazole-3-carboxamide
CID 176657160
1-(6-chloro-5-nitro-2-pyridinyl)propan-1-one
CID 164914777
1-[5-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]propan-1-one
CID 112583735
1-imidazo[1,2-a]pyridin-5-yl-4-nitropyrazole-3-carboxylic acid
CID 107347057
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid (CID 107347095) is 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid is CCC(=O)c1ccc(-n2cc([N+](=O)[O-])c(C(=O)O)n2)cn1.
What is the InChIKey of 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid?
The InChIKey is LEXWFVXFGMQENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-2-10(17)8-4-3-7(5-13-8)15-6-9(16(20)21)11(14-15)12(18)19/h3-6H,2H2,1H3,(H,18,19).
What are the key properties of 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid?
4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(6-propanoyl-3-pyridinyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107347095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).