5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid

C10H14N2O3S — CID 62298878

IUPAC5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCn1cc(SCC2CCC(C(=O)O)O2)cn1
InChIInChI=1S/C10H14N2O3S/c1-12-5-8(4-11-12)16-6-7-2-3-9(15-7)10(13)14/h4-5,7,9H,2-3,6H2,1H3,(H,13,14)
InChIKeyAYBLAESUCAZXJW-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.14
Rot. Bonds4

About 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62298878) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62298878
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCn1cc(SCC2CCC(C(=O)O)O2)cn1
InChIInChI=1S/C10H14N2O3S/c1-12-5-8(4-11-12)16-6-7-2-3-9(15-7)10(13)14/h4-5,7,9H,2-3,6H2,1H3,(H,13,14)
InChIKeyAYBLAESUCAZXJW-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62298878) is 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid is Cn1cc(SCC2CCC(C(=O)O)O2)cn1.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is AYBLAESUCAZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-12-5-8(4-11-12)16-6-7-2-3-9(15-7)10(13)14/h4-5,7,9H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62298878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).