5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole

C25H28F2N4O — CID 147151139

IUPAC5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole
SMILESCCCc1nn(C)c2ccc(-c3ccc(F)c(F)c3OCCc3c(C)nn(C)c3C)cc12
InChIInChI=1S/C25H28F2N4O/c1-6-7-22-20-14-17(8-11-23(20)31(5)29-22)19-9-10-21(26)24(27)25(19)32-13-12-18-15(2)28-30(4)16(18)3/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyBTZZWTOYHZBHMQ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.44
Rot. Bonds7

About 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole

5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole (PubChem CID 147151139) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole.

Molecular Properties

Compound Name5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole
PubChem CID147151139
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole
SMILESCCCc1nn(C)c2ccc(-c3ccc(F)c(F)c3OCCc3c(C)nn(C)c3C)cc12
InChIInChI=1S/C25H28F2N4O/c1-6-7-22-20-14-17(8-11-23(20)31(5)29-22)19-9-10-21(26)24(27)25(19)32-13-12-18-15(2)28-30(4)16(18)3/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyBTZZWTOYHZBHMQ-UHFFFAOYSA-N
XLogP5.44
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole?
The IUPAC name of 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole (CID 147151139) is 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole.
What is the SMILES notation for 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole?
The canonical SMILES for 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole is CCCc1nn(C)c2ccc(-c3ccc(F)c(F)c3OCCc3c(C)nn(C)c3C)cc12.
What is the InChIKey of 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole?
The InChIKey is BTZZWTOYHZBHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O/c1-6-7-22-20-14-17(8-11-23(20)31(5)29-22)19-9-10-21(26)24(27)25(19)32-13-12-18-15(2)28-30(4)16(18)3/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole?
5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole has a molecular weight of 438.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole is sourced from PubChem (CID 147151139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).