2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid

C12H11N3O4S — CID 62409161

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11N3O4S/c1-7-5-11(14(2)13-7)20-10-4-3-8(15(18)19)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQLKJKQYNEHSYJL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.49
Rot. Bonds4

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid (PubChem CID 62409161) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
PubChem CID62409161
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n(C)n1
InChIInChI=1S/C12H11N3O4S/c1-7-5-11(14(2)13-7)20-10-4-3-8(15(18)19)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQLKJKQYNEHSYJL-UHFFFAOYSA-N
XLogP2.49
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.49
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

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 60702125
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoic acid
CID 104602672
N-[4-(2,5-dimethylpyrazol-3-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761821

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid (CID 62409161) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid is Cc1cc(Sc2ccc([N+](=O)[O-])cc2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is QLKJKQYNEHSYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-7-5-11(14(2)13-7)20-10-4-3-8(15(18)19)6-9(10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 62409161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).