1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole

C13H14N2O3S — CID 170067065

IUPAC1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
SMILESCS(=O)(=O)c1cccc(-n2ncc3c2COCC3)c1
InChIInChI=1S/C13H14N2O3S/c1-19(16,17)12-4-2-3-11(7-12)15-13-9-18-6-5-10(13)8-14-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyPPCMTYXRPNWISK-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.35
Rot. Bonds2

About 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole

1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole (PubChem CID 170067065) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
PubChem CID170067065
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
SMILESCS(=O)(=O)c1cccc(-n2ncc3c2COCC3)c1
InChIInChI=1S/C13H14N2O3S/c1-19(16,17)12-4-2-3-11(7-12)15-13-9-18-6-5-10(13)8-14-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyPPCMTYXRPNWISK-UHFFFAOYSA-N
XLogP1.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole?
The IUPAC name of 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole (CID 170067065) is 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole is CS(=O)(=O)c1cccc(-n2ncc3c2COCC3)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole?
The InChIKey is PPCMTYXRPNWISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-19(16,17)12-4-2-3-11(7-12)15-13-9-18-6-5-10(13)8-14-15/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole?
1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole has a molecular weight of 278.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole is sourced from PubChem (CID 170067065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).