2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol

C21H21FN2OS — CID 15604813

IUPAC2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccsc1
InChIInChI=1S/C21H21FN2OS/c1-14-9-19-16(12-23-24(19)18-5-3-17(22)4-6-18)10-21(14,2)11-20(25)15-7-8-26-13-15/h3-9,12-13,20,25H,10-11H2,1-2H3/t20?,21-/m1/s1
InChIKeyQDSKOGMVCXDPJT-BPGUCPLFSA-N
MW368.48 g/mol
LogP5.16
Rot. Bonds4

About 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol

2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol (PubChem CID 15604813) has the molecular formula C21H21FN2OS and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol
PubChem CID15604813
Molecular FormulaC21H21FN2OS
Molecular Weight368.48 g/mol
Exact Mass368.14
IUPAC Name2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol
SMILESCC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccsc1
InChIInChI=1S/C21H21FN2OS/c1-14-9-19-16(12-23-24(19)18-5-3-17(22)4-6-18)10-21(14,2)11-20(25)15-7-8-26-13-15/h3-9,12-13,20,25H,10-11H2,1-2H3/t20?,21-/m1/s1
InChIKeyQDSKOGMVCXDPJT-BPGUCPLFSA-N
XLogP5.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol?
The IUPAC name of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol (CID 15604813) is 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol?
The canonical SMILES for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol is CC1=Cc2c(cnn2-c2ccc(F)cc2)C[C@]1(C)CC(O)c1ccsc1.
What is the InChIKey of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol?
The InChIKey is QDSKOGMVCXDPJT-BPGUCPLFSA-N. The full InChI is InChI=1S/C21H21FN2OS/c1-14-9-19-16(12-23-24(19)18-5-3-17(22)4-6-18)10-21(14,2)11-20(25)15-7-8-26-13-15/h3-9,12-13,20,25H,10-11H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol?
2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol has a molecular weight of 368.48 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-thiophen-3-ylethanol is sourced from PubChem (CID 15604813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).