3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid

C9H7N3O4S — CID 63639196

IUPAC3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H7N3O4S/c13-9(14)8-6(2-4-17-8)5-11-3-1-7(10-11)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyKLXXTURBNIAVEH-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.60
Rot. Bonds4

About 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639196) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639196
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H7N3O4S/c13-9(14)8-6(2-4-17-8)5-11-3-1-7(10-11)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyKLXXTURBNIAVEH-UHFFFAOYSA-N
XLogP1.60
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640899
3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 64778166
3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 64781113
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
3-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxylic acid
CID 63640369
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
3-[(5-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63640030
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
3-[(7-nitroindol-1-yl)methyl]thiophene-2-carboxylic acid
CID 114935559
3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 61176058

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639196) is 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is KLXXTURBNIAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-9(14)8-6(2-4-17-8)5-11-3-1-7(10-11)12(15)16/h1-4H,5H2,(H,13,14).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).