2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid

C10H14N2O3S — CID 117234187

IUPAC2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(OC2CCSCC2)cn1
InChIInChI=1S/C10H14N2O3S/c13-10(14)7-12-6-9(5-11-12)15-8-1-3-16-4-2-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyYHZCXDDVCORMRI-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.24
Rot. Bonds4

About 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid

2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid (PubChem CID 117234187) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid
PubChem CID117234187
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(OC2CCSCC2)cn1
InChIInChI=1S/C10H14N2O3S/c13-10(14)7-12-6-9(5-11-12)15-8-1-3-16-4-2-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyYHZCXDDVCORMRI-UHFFFAOYSA-N
XLogP1.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid
CID 117234207
1-(4-cyclopentyloxypyrazol-1-yl)propan-2-one
CID 117124912
2-[4-(dicyclohexylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19500473
2-(4-cyclobutyloxypyrazol-1-yl)ethanamine
CID 117234339
2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 80594673
N-methyl-2-[4-(thian-4-ylamino)pyrazol-1-yl]acetamide
CID 54866384
2-[4-(thian-3-yloxy)pyrazol-1-yl]ethanamine
CID 117234212
2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetic acid
CID 61018747
2-[4-[cycloheptyl(methyl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43613863
2-[4-(2-methylphenoxy)pyrazol-1-yl]acetic acid
CID 115038747
2-[4-(cyclooctylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621986
2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 80586575

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid (CID 117234187) is 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(OC2CCSCC2)cn1.
What is the InChIKey of 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid?
The InChIKey is YHZCXDDVCORMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-10(14)7-12-6-9(5-11-12)15-8-1-3-16-4-2-8/h5-6,8H,1-4,7H2,(H,13,14).
What are the key properties of 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid?
2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-yloxy)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 117234187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).