4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole

C13H13ClN2O2S — CID 167908205

IUPAC4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)C2CCc3ccc(Cl)cc32)cn1
InChIInChI=1S/C13H13ClN2O2S/c1-16-8-11(7-15-16)19(17,18)13-5-3-9-2-4-10(14)6-12(9)13/h2,4,6-8,13H,3,5H2,1H3
InChIKeySGOPHDBZNZXOQR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.53
Rot. Bonds2

About 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole

4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole (PubChem CID 167908205) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole
PubChem CID167908205
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)C2CCc3ccc(Cl)cc32)cn1
InChIInChI=1S/C13H13ClN2O2S/c1-16-8-11(7-15-16)19(17,18)13-5-3-9-2-4-10(14)6-12(9)13/h2,4,6-8,13H,3,5H2,1H3
InChIKeySGOPHDBZNZXOQR-UHFFFAOYSA-N
XLogP2.53
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole?
The IUPAC name of 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole (CID 167908205) is 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole.
What is the SMILES notation for 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole?
The canonical SMILES for 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole is Cn1cc(S(=O)(=O)C2CCc3ccc(Cl)cc32)cn1.
What is the InChIKey of 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole?
The InChIKey is SGOPHDBZNZXOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16-8-11(7-15-16)19(17,18)13-5-3-9-2-4-10(14)6-12(9)13/h2,4,6-8,13H,3,5H2,1H3.
What are the key properties of 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole?
4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole has a molecular weight of 296.78 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1-methylpyrazole is sourced from PubChem (CID 167908205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).