7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine

C16H13N5O2S — CID 141396849

IUPAC7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1cc(-c2cc3cncnc3n2S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C16H13N5O2S/c1-20-10-13(9-19-20)15-7-12-8-17-11-18-16(12)21(15)24(22,23)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyPECHATPSUOYNFW-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.07
Rot. Bonds3

About 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine

7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 141396849) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID141396849
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine
SMILESCn1cc(-c2cc3cncnc3n2S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C16H13N5O2S/c1-20-10-13(9-19-20)15-7-12-8-17-11-18-16(12)21(15)24(22,23)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyPECHATPSUOYNFW-UHFFFAOYSA-N
XLogP2.07
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine (CID 141396849) is 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine is Cn1cc(-c2cc3cncnc3n2S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is PECHATPSUOYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-20-10-13(9-19-20)15-7-12-8-17-11-18-16(12)21(15)24(22,23)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine?
7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 339.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141396849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).