6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one

C13H10N2O4S — CID 6458794

IUPAC6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one
SMILESCc1ccn(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1
InChIInChI=1S/C13H10N2O4S/c1-9-6-7-15(14-9)20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-8H,1H3
InChIKeyIALIDAABGLWRTC-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.53
Rot. Bonds2

About 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one

6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one (PubChem CID 6458794) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one
PubChem CID6458794
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one
SMILESCc1ccn(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1
InChIInChI=1S/C13H10N2O4S/c1-9-6-7-15(14-9)20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-8H,1H3
InChIKeyIALIDAABGLWRTC-UHFFFAOYSA-N
XLogP1.53
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one?
The IUPAC name of 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one (CID 6458794) is 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one.
What is the SMILES notation for 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one?
The canonical SMILES for 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one is Cc1ccn(S(=O)(=O)c2ccc3oc(=O)ccc3c2)n1.
What is the InChIKey of 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one?
The InChIKey is IALIDAABGLWRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-9-6-7-15(14-9)20(17,18)11-3-4-12-10(8-11)2-5-13(16)19-12/h2-8H,1H3.
What are the key properties of 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one?
6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one has a molecular weight of 290.30 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpyrazol-1-yl)sulfonylchromen-2-one is sourced from PubChem (CID 6458794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).