2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

C12H11N3O5S — CID 158054791

IUPAC2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C1=NN=C(SCC(=O)O)C1
InChIInChI=1S/C12H11N3O5S/c1-20-10-4-7(15(18)19)2-3-8(10)9-5-11(14-13-9)21-6-12(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyFFOVLGRNBJQGPT-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.93
Rot. Bonds5

About 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 158054791) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID158054791
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc([N+](=O)[O-])ccc1C1=NN=C(SCC(=O)O)C1
InChIInChI=1S/C12H11N3O5S/c1-20-10-4-7(15(18)19)2-3-8(10)9-5-11(14-13-9)21-6-12(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyFFOVLGRNBJQGPT-UHFFFAOYSA-N
XLogP1.93
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.93
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

2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
3-amino-5-(2-methoxy-4-nitrophenyl)thiophene-2-carboxylic acid
CID 104783573
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-amino-5-(2-methoxy-4-nitrophenyl)-4-methylthiophene-2-carboxylic acid
CID 104783575
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103
1-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]propan-2-one
CID 63086137

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 158054791) is 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is COc1cc([N+](=O)[O-])ccc1C1=NN=C(SCC(=O)O)C1.
What is the InChIKey of 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FFOVLGRNBJQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-20-10-4-7(15(18)19)2-3-8(10)9-5-11(14-13-9)21-6-12(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxy-4-nitrophenyl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 158054791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).