2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C22H16ClF3N2OS — CID 59631644

IUPAC2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3ccc(F)c(F)c3F)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C22H16ClF3N2OS/c1-22(2,29)19-11-16(28(27-19)15-6-4-3-5-13(15)23)18-10-9-17(30-18)12-7-8-14(24)21(26)20(12)25/h3-11,29H,1-2H3
InChIKeyDTBKVEHLEWDIAW-UHFFFAOYSA-N
MW448.90 g/mol
LogP6.57
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631644) has the molecular formula C22H16ClF3N2OS and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631644
Molecular FormulaC22H16ClF3N2OS
Molecular Weight448.90 g/mol
Exact Mass448.06
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3ccc(F)c(F)c3F)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C22H16ClF3N2OS/c1-22(2,29)19-11-16(28(27-19)15-6-4-3-5-13(15)23)18-10-9-17(30-18)12-7-8-14(24)21(26)20(12)25/h3-11,29H,1-2H3
InChIKeyDTBKVEHLEWDIAW-UHFFFAOYSA-N
XLogP6.57
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631644) is 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3ccc(F)c(F)c3F)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is DTBKVEHLEWDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2OS/c1-22(2,29)19-11-16(28(27-19)15-6-4-3-5-13(15)23)18-10-9-17(30-18)12-7-8-14(24)21(26)20(12)25/h3-11,29H,1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 448.90 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-(2,3,4-trifluorophenyl)thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).