5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole

C25H26ClFN2O — CID 67424476

IUPAC5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole
SMILESCCO[C@@H](c1ccccc1)[C@H](c1ccc(F)c(Cl)c1)C1(C)Cc2cn[nH]c2C=C1C
InChIInChI=1S/C25H26ClFN2O/c1-4-30-24(17-8-6-5-7-9-17)23(18-10-11-21(27)20(26)13-18)25(3)14-19-15-28-29-22(19)12-16(25)2/h5-13,15,23-24H,4,14H2,1-3H3,(H,28,29)/t23-,24-,25?/m0/s1
InChIKeyBNINLUJXSNOLCF-JWDFLIAJSA-N
MW424.95 g/mol
LogP6.73
Rot. Bonds6

About 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole

5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole (PubChem CID 67424476) has the molecular formula C25H26ClFN2O and a molecular weight of 424.95 g/mol. Its IUPAC name is 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole.

Molecular Properties

Compound Name5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole
PubChem CID67424476
Molecular FormulaC25H26ClFN2O
Molecular Weight424.95 g/mol
Exact Mass424.17
IUPAC Name5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole
SMILESCCO[C@@H](c1ccccc1)[C@H](c1ccc(F)c(Cl)c1)C1(C)Cc2cn[nH]c2C=C1C
InChIInChI=1S/C25H26ClFN2O/c1-4-30-24(17-8-6-5-7-9-17)23(18-10-11-21(27)20(26)13-18)25(3)14-19-15-28-29-22(19)12-16(25)2/h5-13,15,23-24H,4,14H2,1-3H3,(H,28,29)/t23-,24-,25?/m0/s1
InChIKeyBNINLUJXSNOLCF-JWDFLIAJSA-N
XLogP6.73
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole?
The IUPAC name of 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole (CID 67424476) is 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole.
What is the SMILES notation for 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole?
The canonical SMILES for 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole is CCO[C@@H](c1ccccc1)[C@H](c1ccc(F)c(Cl)c1)C1(C)Cc2cn[nH]c2C=C1C.
What is the InChIKey of 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole?
The InChIKey is BNINLUJXSNOLCF-JWDFLIAJSA-N. The full InChI is InChI=1S/C25H26ClFN2O/c1-4-30-24(17-8-6-5-7-9-17)23(18-10-11-21(27)20(26)13-18)25(3)14-19-15-28-29-22(19)12-16(25)2/h5-13,15,23-24H,4,14H2,1-3H3,(H,28,29)/t23-,24-,25?/m0/s1.
What are the key properties of 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole?
5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole has a molecular weight of 424.95 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-1-(3-chloro-4-fluorophenyl)-2-ethoxy-2-phenylethyl]-5,6-dimethyl-1,4-dihydroindazole is sourced from PubChem (CID 67424476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).