cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate

C20H21N3O3S — CID 10156805

IUPACcyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C20H21N3O3S/c24-18-16-15(21-22-18)11-12-23(19(16)27)17(13-7-3-1-4-8-13)20(25)26-14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10H2,(H2,21,22,24)
InChIKeyAZAHXGFRMOWATQ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.85
Rot. Bonds4

About cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate

cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate (PubChem CID 10156805) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate.

Molecular Properties

Compound Namecyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate
PubChem CID10156805
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namecyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C20H21N3O3S/c24-18-16-15(21-22-18)11-12-23(19(16)27)17(13-7-3-1-4-8-13)20(25)26-14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10H2,(H2,21,22,24)
InChIKeyAZAHXGFRMOWATQ-UHFFFAOYSA-N
XLogP3.85
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate?
The IUPAC name of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate (CID 10156805) is cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate.
What is the SMILES notation for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate?
The canonical SMILES for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate is O=C(OC1CCCCC1)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S.
What is the InChIKey of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate?
The InChIKey is AZAHXGFRMOWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-18-16-15(21-22-18)11-12-23(19(16)27)17(13-7-3-1-4-8-13)20(25)26-14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10H2,(H2,21,22,24).
What are the key properties of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate?
cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate has a molecular weight of 383.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate is sourced from PubChem (CID 10156805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).