1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol

C13H12Cl2F3N3O2S — CID 89228882

IUPAC1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(O)S
InChIInChI=1S/C13H12Cl2F3N3O2S/c1-4(22)9-8(12(23)24)11(19)21(20-9)10-6(14)2-5(3-7(10)15)13(16,17)18/h2-4,12,22-24H,19H2,1H3
InChIKeyFWHLEZDMRYIUKQ-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.75
Rot. Bonds3

About 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol

1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol (PubChem CID 89228882) has the molecular formula C13H12Cl2F3N3O2S and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol
PubChem CID89228882
Molecular FormulaC13H12Cl2F3N3O2S
Molecular Weight402.23 g/mol
Exact Mass401.00
IUPAC Name1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(O)S
InChIInChI=1S/C13H12Cl2F3N3O2S/c1-4(22)9-8(12(23)24)11(19)21(20-9)10-6(14)2-5(3-7(10)15)13(16,17)18/h2-4,12,22-24H,19H2,1H3
InChIKeyFWHLEZDMRYIUKQ-UHFFFAOYSA-N
XLogP3.75
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol?
The IUPAC name of 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol (CID 89228882) is 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol.
What is the SMILES notation for 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol?
The canonical SMILES for 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol is CC(O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(O)S.
What is the InChIKey of 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol?
The InChIKey is FWHLEZDMRYIUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O2S/c1-4(22)9-8(12(23)24)11(19)21(20-9)10-6(14)2-5(3-7(10)15)13(16,17)18/h2-4,12,22-24H,19H2,1H3.
What are the key properties of 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol?
1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol has a molecular weight of 402.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[hydroxy(sulfanyl)methyl]pyrazol-3-yl]ethanol is sourced from PubChem (CID 89228882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).