2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid

C20H20N2O2S — CID 34881763

IUPAC2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CSCC(=O)O)cc1C
InChIInChI=1S/C20H20N2O2S/c1-14-8-9-16(10-15(14)2)20-17(12-25-13-19(23)24)11-22(21-20)18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyAVPIXEHHVWUOHI-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.47
Rot. Bonds6

About 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid

2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 34881763) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
PubChem CID34881763
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CSCC(=O)O)cc1C
InChIInChI=1S/C20H20N2O2S/c1-14-8-9-16(10-15(14)2)20-17(12-25-13-19(23)24)11-22(21-20)18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyAVPIXEHHVWUOHI-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119696316
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyridine-3-carboxamide
CID 32688509
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 41277650
1-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 112796807
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-2-imidazol-1-yl-N-methylpropanamide
CID 47047950
3-(3,4-dimethylphenyl)-N-methoxy-N-methyl-1-phenylpyrazole-4-carboxamide
CID 43007655
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate
CID 51966733
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423892
3-(3,4-dimethylphenyl)-N-[2-(ethylamino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 9224757
3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
CID 55869482

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid (CID 34881763) is 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2CSCC(=O)O)cc1C.
What is the InChIKey of 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is AVPIXEHHVWUOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-8-9-16(10-15(14)2)20-17(12-25-13-19(23)24)11-22(21-20)18-6-4-3-5-7-18/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid?
2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 34881763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).