2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid

C11H16N4O3S — CID 80586575

IUPAC2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)NCC2CCCS2)cn1
InChIInChI=1S/C11H16N4O3S/c16-10(17)7-15-6-8(4-13-15)14-11(18)12-5-9-2-1-3-19-9/h4,6,9H,1-3,5,7H2,(H,16,17)(H2,12,14,18)
InChIKeyFWQQNJRSPKFFJB-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.98
Rot. Bonds5

About 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid

2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid (PubChem CID 80586575) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
PubChem CID80586575
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)NCC2CCCS2)cn1
InChIInChI=1S/C11H16N4O3S/c16-10(17)7-15-6-8(4-13-15)14-11(18)12-5-9-2-1-3-19-9/h4,6,9H,1-3,5,7H2,(H,16,17)(H2,12,14,18)
InChIKeyFWQQNJRSPKFFJB-UHFFFAOYSA-N
XLogP0.98
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(thiane-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 80594673
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CID 107414546
2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetic acid
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2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
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2-[4-[(4-methylmorpholin-2-yl)methylcarbamoylamino]pyrazol-1-yl]acetic acid
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2-[4-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 102907100
2-[4-(octylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115569282
2-[4-[(5-amino-5-oxopentyl)carbamoylamino]pyrazol-1-yl]acetic acid
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2-[4-(2-thiophen-2-ylethylcarbamoylamino)pyrazol-1-yl]acetic acid
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2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204
2-[4-(2-phenylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191990
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CID 61285380

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid (CID 80586575) is 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)NCC2CCCS2)cn1.
What is the InChIKey of 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is FWQQNJRSPKFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c16-10(17)7-15-6-8(4-13-15)14-11(18)12-5-9-2-1-3-19-9/h4,6,9H,1-3,5,7H2,(H,16,17)(H2,12,14,18).
What are the key properties of 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid?
2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiolan-2-ylmethylcarbamoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 80586575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).