1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol

C21H15ClF2N2OS — CID 143386077

IUPAC1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol
SMILESCC(O)c1cc(-c2ccc(-c3cccc(F)c3F)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H15ClF2N2OS/c1-12(27)16-11-18(26(25-16)17-8-3-2-6-14(17)22)20-10-9-19(28-20)13-5-4-7-15(23)21(13)24/h2-12,27H,1H3
InChIKeyGLKJUOSRPMJFHB-UHFFFAOYSA-N
MW416.88 g/mol
LogP6.25
Rot. Bonds4

About 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol

1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol (PubChem CID 143386077) has the molecular formula C21H15ClF2N2OS and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol
PubChem CID143386077
Molecular FormulaC21H15ClF2N2OS
Molecular Weight416.88 g/mol
Exact Mass416.06
IUPAC Name1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol
SMILESCC(O)c1cc(-c2ccc(-c3cccc(F)c3F)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C21H15ClF2N2OS/c1-12(27)16-11-18(26(25-16)17-8-3-2-6-14(17)22)20-10-9-19(28-20)13-5-4-7-15(23)21(13)24/h2-12,27H,1H3
InChIKeyGLKJUOSRPMJFHB-UHFFFAOYSA-N
XLogP6.25
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol (CID 143386077) is 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol is CC(O)c1cc(-c2ccc(-c3cccc(F)c3F)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol?
The InChIKey is GLKJUOSRPMJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2OS/c1-12(27)16-11-18(26(25-16)17-8-3-2-6-14(17)22)20-10-9-19(28-20)13-5-4-7-15(23)21(13)24/h2-12,27H,1H3.
What are the key properties of 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol?
1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol has a molecular weight of 416.88 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-[5-(2,3-difluorophenyl)thiophen-2-yl]pyrazol-3-yl]ethanol is sourced from PubChem (CID 143386077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).