2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol

C16H15F3N4OS — CID 42167147

IUPAC2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol
SMILESCc1nc(NCc2c(F)ccc(F)c2F)sc1-c1ccn(CCO)n1
InChIInChI=1S/C16H15F3N4OS/c1-9-15(13-4-5-23(22-13)6-7-24)25-16(21-9)20-8-10-11(17)2-3-12(18)14(10)19/h2-5,24H,6-8H2,1H3,(H,20,21)
InChIKeyYWZZYLIFJWGNDP-UHFFFAOYSA-N
MW368.38 g/mol
LogP3.34
Rot. Bonds6

About 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol

2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol (PubChem CID 42167147) has the molecular formula C16H15F3N4OS and a molecular weight of 368.38 g/mol. Its IUPAC name is 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol
PubChem CID42167147
Molecular FormulaC16H15F3N4OS
Molecular Weight368.38 g/mol
Exact Mass368.09
IUPAC Name2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol
SMILESCc1nc(NCc2c(F)ccc(F)c2F)sc1-c1ccn(CCO)n1
InChIInChI=1S/C16H15F3N4OS/c1-9-15(13-4-5-23(22-13)6-7-24)25-16(21-9)20-8-10-11(17)2-3-12(18)14(10)19/h2-5,24H,6-8H2,1H3,(H,20,21)
InChIKeyYWZZYLIFJWGNDP-UHFFFAOYSA-N
XLogP3.34
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol (CID 42167147) is 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol is Cc1nc(NCc2c(F)ccc(F)c2F)sc1-c1ccn(CCO)n1.
What is the InChIKey of 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol?
The InChIKey is YWZZYLIFJWGNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS/c1-9-15(13-4-5-23(22-13)6-7-24)25-16(21-9)20-8-10-11(17)2-3-12(18)14(10)19/h2-5,24H,6-8H2,1H3,(H,20,21).
What are the key properties of 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol?
2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 368.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-2-[(2,3,6-trifluorophenyl)methylamino]-1,3-thiazol-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 42167147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).