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

C11H15N3O3S — CID 80594673

IUPAC2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)C2CCCCS2)cn1
InChIInChI=1S/C11H15N3O3S/c15-10(16)7-14-6-8(5-12-14)13-11(17)9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,13,17)(H,15,16)
InChIKeySCNULOORJAUZTL-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.19
Rot. Bonds4

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

2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 80594673) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID80594673
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)C2CCCCS2)cn1
InChIInChI=1S/C11H15N3O3S/c15-10(16)7-14-6-8(5-12-14)13-11(17)9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,13,17)(H,15,16)
InChIKeySCNULOORJAUZTL-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetic acid
CID 61018747
2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 80586575
2-[4-[(2,2-dimethylcyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 107000358
2-[4-[(1-acetylpiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61018636
2-[4-[(4-aminocyclohexanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 61285380
2-[4-[(2-methylpiperidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61186790
2-[4-[[(2R,5R)-5-methyloxolane-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 138002028
2-[4-[(2-methylpyrrolidine-1-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61207089
5-(thiane-2-carbonylamino)pyridine-3-carboxylic acid
CID 80594022
2-[4-[(6-oxopiperidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 83192588
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-[(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 61019036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid (CID 80594673) is 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)C2CCCCS2)cn1.
What is the InChIKey of 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is SCNULOORJAUZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-10(16)7-14-6-8(5-12-14)13-11(17)9-3-1-2-4-18-9/h5-6,9H,1-4,7H2,(H,13,17)(H,15,16).
What are the key properties of 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid?
2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 269.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 80594673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).