ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid

C16H17N3O3S — CID 142117643

IUPACethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid
SMILESCC.O=C(O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C14H11N3O3S.C2H6/c18-12-10-9(15-16-12)6-7-17(13(10)21)11(14(19)20)8-4-2-1-3-5-8;1-2/h1-7,11H,(H,19,20)(H2,15,16,18);1-2H3
InChIKeyODOVBRJZOKCWFG-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.09
Rot. Bonds3

About ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid

ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid (PubChem CID 142117643) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid.

Molecular Properties

Compound Nameethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid
PubChem CID142117643
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid
SMILESCC.O=C(O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C14H11N3O3S.C2H6/c18-12-10-9(15-16-12)6-7-17(13(10)21)11(14(19)20)8-4-2-1-3-5-8;1-2/h1-7,11H,(H,19,20)(H2,15,16,18);1-2H3
InChIKeyODOVBRJZOKCWFG-UHFFFAOYSA-N
XLogP3.09
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid?
The IUPAC name of ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid (CID 142117643) is ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid.
What is the SMILES notation for ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid?
The canonical SMILES for ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid is CC.O=C(O)C(c1ccccc1)n1ccc2[nH][nH]c(=O)c2c1=S.
What is the InChIKey of ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid?
The InChIKey is ODOVBRJZOKCWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S.C2H6/c18-12-10-9(15-16-12)6-7-17(13(10)21)11(14(19)20)8-4-2-1-3-5-8;1-2/h1-7,11H,(H,19,20)(H2,15,16,18);1-2H3.
What are the key properties of ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid?
ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid has a molecular weight of 331.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetic acid is sourced from PubChem (CID 142117643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).