4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid

C9H7N3O4S — CID 107345681

IUPAC4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4S/c13-9(14)8-7(12(15)16)4-11(10-8)3-6-1-2-17-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyQDXRIXVKZROZOJ-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.60
Rot. Bonds4

About 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid

4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid (PubChem CID 107345681) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
PubChem CID107345681
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4S/c13-9(14)8-7(12(15)16)4-11(10-8)3-6-1-2-17-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKeyQDXRIXVKZROZOJ-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

1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345726
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345566
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid (CID 107345681) is 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is QDXRIXVKZROZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c13-9(14)8-7(12(15)16)4-11(10-8)3-6-1-2-17-5-6/h1-2,4-5H,3H2,(H,13,14).
What are the key properties of 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-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 4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).