2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid

C13H14N2O3S — CID 81309407

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2cc(C)nn2C)c1
InChIInChI=1S/C13H14N2O3S/c1-8-6-12(15(2)14-8)19-11-7-9(18-3)4-5-10(11)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyYEVDXORFDCHMMV-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.59
Rot. Bonds4

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid (PubChem CID 81309407) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
PubChem CID81309407
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Sc2cc(C)nn2C)c1
InChIInChI=1S/C13H14N2O3S/c1-8-6-12(15(2)14-8)19-11-7-9(18-3)4-5-10(11)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyYEVDXORFDCHMMV-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506
4-methoxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzoic acid
CID 81309184
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-nitrobenzoic acid
CID 62409161
2-(3,4-dichlorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308961
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzoic acid
CID 81309619
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 81309328
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
2-(3-hydroxybutan-2-ylsulfanyl)-4-methoxybenzoic acid
CID 107772025
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid (CID 81309407) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(Sc2cc(C)nn2C)c1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid?
The InChIKey is YEVDXORFDCHMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-6-12(15(2)14-8)19-11-7-9(18-3)4-5-10(11)13(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-methoxybenzoic acid is sourced from PubChem (CID 81309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).