2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C15H16ClF3N2O2S — CID 92651091

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)CSCc2ccccc2Cl)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O2S/c1-2-11-7-14(23,15(17,18)19)21(20-11)13(22)9-24-8-10-5-3-4-6-12(10)16/h3-6,23H,2,7-9H2,1H3/t14-/m1/s1
InChIKeyOSPMPDSAZPNSEW-CQSZACIVSA-N
MW380.82 g/mol
LogP3.82
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 92651091) has the molecular formula C15H16ClF3N2O2S and a molecular weight of 380.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID92651091
Molecular FormulaC15H16ClF3N2O2S
Molecular Weight380.82 g/mol
Exact Mass380.06
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)CSCc2ccccc2Cl)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O2S/c1-2-11-7-14(23,15(17,18)19)21(20-11)13(22)9-24-8-10-5-3-4-6-12(10)16/h3-6,23H,2,7-9H2,1H3/t14-/m1/s1
InChIKeyOSPMPDSAZPNSEW-CQSZACIVSA-N
XLogP3.82
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 92651091) is 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCC1=NN(C(=O)CSCc2ccccc2Cl)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is OSPMPDSAZPNSEW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2S/c1-2-11-7-14(23,15(17,18)19)21(20-11)13(22)9-24-8-10-5-3-4-6-12(10)16/h3-6,23H,2,7-9H2,1H3/t14-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 380.82 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 92651091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).