3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C14H10F3N3O3S2 — CID 21254962

IUPAC3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10F3N3O3S2/c1-24-13-11(25(22,23)8-5-3-2-4-6-8)12-18-9(14(15,16)17)7-10(21)20(12)19-13/h2-7,19H,1H3
InChIKeyAMGMXNVCRFZOAQ-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.60
Rot. Bonds3

About 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 21254962) has the molecular formula C14H10F3N3O3S2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID21254962
Molecular FormulaC14H10F3N3O3S2
Molecular Weight389.38 g/mol
Exact Mass389.01
IUPAC Name3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCSc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10F3N3O3S2/c1-24-13-11(25(22,23)8-5-3-2-4-6-8)12-18-9(14(15,16)17)7-10(21)20(12)19-13/h2-7,19H,1H3
InChIKeyAMGMXNVCRFZOAQ-UHFFFAOYSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 21254962) is 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CSc1[nH]n2c(=O)cc(C(F)(F)F)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is AMGMXNVCRFZOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S2/c1-24-13-11(25(22,23)8-5-3-2-4-6-8)12-18-9(14(15,16)17)7-10(21)20(12)19-13/h2-7,19H,1H3.
What are the key properties of 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 389.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-methylsulfanyl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 21254962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).