2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid

C15H18N2O2S — CID 39826171

IUPAC2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCSc1ccc(-c2c(C)nn(CC(=O)O)c2C)cc1
InChIInChI=1S/C15H18N2O2S/c1-4-20-13-7-5-12(6-8-13)15-10(2)16-17(11(15)3)9-14(18)19/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyZELSSHTVTLYVOK-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 39826171) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID39826171
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCSc1ccc(-c2c(C)nn(CC(=O)O)c2C)cc1
InChIInChI=1S/C15H18N2O2S/c1-4-20-13-7-5-12(6-8-13)15-10(2)16-17(11(15)3)9-14(18)19/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyZELSSHTVTLYVOK-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999
3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
CID 82483431
2-[4-(2-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82484377
2-[4-(4-cyclopentylphenyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 72855522
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
CID 68662783
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
CID 167971233
3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 84611200
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
3-[4-[4-[(1R)-1-ethoxyethyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
CID 97444692
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)benzoic acid
CID 63804633
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid (CID 39826171) is 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid is CCSc1ccc(-c2c(C)nn(CC(=O)O)c2C)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is ZELSSHTVTLYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-20-13-7-5-12(6-8-13)15-10(2)16-17(11(15)3)9-14(18)19/h5-8H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 39826171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).