2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid

C13H14N2O3S — CID 61384856

IUPAC2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
SMILESCn1cc(SCCOc2ccccc2C(=O)O)cn1
InChIInChI=1S/C13H14N2O3S/c1-15-9-10(8-14-15)19-7-6-18-12-5-3-2-4-11(12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyNXGXGIJATGPDAV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid

2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid (PubChem CID 61384856) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
PubChem CID61384856
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
SMILESCn1cc(SCCOc2ccccc2C(=O)O)cn1
InChIInChI=1S/C13H14N2O3S/c1-15-9-10(8-14-15)19-7-6-18-12-5-3-2-4-11(12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyNXGXGIJATGPDAV-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
CID 55179546
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid
CID 116800060
4-fluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoic acid
CID 107908925
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-ethoxybenzoic acid;zinc
CID 172723273
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid (CID 61384856) is 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid is Cn1cc(SCCOc2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid?
The InChIKey is NXGXGIJATGPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-15-9-10(8-14-15)19-7-6-18-12-5-3-2-4-11(12)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid?
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 61384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).