2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid

C11H15N3O3S — CID 120524678

IUPAC2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2CCSCC2)n1
InChIInChI=1S/C11H15N3O3S/c15-10(16)7-14-4-1-9(13-14)12-11(17)8-2-5-18-6-3-8/h1,4,8H,2-3,5-7H2,(H,15,16)(H,12,13,17)
InChIKeyILCHCXZNPFJSSS-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.05
Rot. Bonds4

About 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 120524678) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID120524678
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2CCSCC2)n1
InChIInChI=1S/C11H15N3O3S/c15-10(16)7-14-4-1-9(13-14)12-11(17)8-2-5-18-6-3-8/h1,4,8H,2-3,5-7H2,(H,15,16)(H,12,13,17)
InChIKeyILCHCXZNPFJSSS-UHFFFAOYSA-N
XLogP1.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]pyrazol-1-yl]acetic acid
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2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230903
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CID 125152670
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
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2-[3-[[(1S,2S)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
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CID 119231000
2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230778
2-[3-[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 129380619
2-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]pyrazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid (CID 120524678) is 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C2CCSCC2)n1.
What is the InChIKey of 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is ILCHCXZNPFJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-10(16)7-14-4-1-9(13-14)12-11(17)8-2-5-18-6-3-8/h1,4,8H,2-3,5-7H2,(H,15,16)(H,12,13,17).
What are the key properties of 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 269.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiane-4-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 120524678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).