1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate

C12H17N2O4S- — CID 67490055

IUPAC1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate
SMILESCOC(=O)C(CC1CCCC1)n1cc(S(=O)[O-])cn1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11(6-9-4-2-3-5-9)14-8-10(7-13-14)19(16)17/h7-9,11H,2-6H2,1H3,(H,16,17)/p-1
InChIKeyHKRXHCBLKJSKPE-UHFFFAOYSA-M
MW285.34 g/mol
LogP1.42
Rot. Bonds5

About 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate

1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate (PubChem CID 67490055) has the molecular formula C12H17N2O4S- and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate.

Molecular Properties

Compound Name1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate
PubChem CID67490055
Molecular FormulaC12H17N2O4S-
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate
SMILESCOC(=O)C(CC1CCCC1)n1cc(S(=O)[O-])cn1
InChIInChI=1S/C12H18N2O4S/c1-18-12(15)11(6-9-4-2-3-5-9)14-8-10(7-13-14)19(16)17/h7-9,11H,2-6H2,1H3,(H,16,17)/p-1
InChIKeyHKRXHCBLKJSKPE-UHFFFAOYSA-M
XLogP1.42
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate?
The IUPAC name of 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate (CID 67490055) is 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate.
What is the SMILES notation for 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate?
The canonical SMILES for 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate is COC(=O)C(CC1CCCC1)n1cc(S(=O)[O-])cn1.
What is the InChIKey of 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate?
The InChIKey is HKRXHCBLKJSKPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O4S/c1-18-12(15)11(6-9-4-2-3-5-9)14-8-10(7-13-14)19(16)17/h7-9,11H,2-6H2,1H3,(H,16,17)/p-1.
What are the key properties of 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate?
1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate has a molecular weight of 285.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyl-1-methoxy-1-oxopropan-2-yl)pyrazole-4-sulfinate is sourced from PubChem (CID 67490055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).