2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide

C17H18F3N3O3S — CID 24953725

IUPAC2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIInChI=1S/C17H18F3N3O3S/c18-17(19,20)16-14-6-8-26-11-15(14)23(21-16)13-4-2-12(3-5-13)10-22-7-1-9-27(22,24)25/h2-5H,1,6-11H2
InChIKeyNNGVSRQIMIYPLL-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.50
Rot. Bonds3

About 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide

2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 24953725) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID24953725
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIInChI=1S/C17H18F3N3O3S/c18-17(19,20)16-14-6-8-26-11-15(14)23(21-16)13-4-2-12(3-5-13)10-22-7-1-9-27(22,24)25/h2-5H,1,6-11H2
InChIKeyNNGVSRQIMIYPLL-UHFFFAOYSA-N
XLogP2.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 24953725) is 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NNGVSRQIMIYPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c18-17(19,20)16-14-6-8-26-11-15(14)23(21-16)13-4-2-12(3-5-13)10-22-7-1-9-27(22,24)25/h2-5H,1,6-11H2.
What are the key properties of 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 401.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 24953725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).