tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate

C18H21F2N3O2 — CID 46916304

IUPACtert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)22-14-5-4-6-15-12(14)10-21-23(15)16-8-7-11(19)9-13(16)20/h7-10,14H,4-6H2,1-3H3,(H,22,24)
InChIKeyUZLFWAJFZBWCGR-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.05
Rot. Bonds2

About tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate

tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate (PubChem CID 46916304) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
PubChem CID46916304
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)22-14-5-4-6-15-12(14)10-21-23(15)16-8-7-11(19)9-13(16)20/h7-10,14H,4-6H2,1-3H3,(H,22,24)
InChIKeyUZLFWAJFZBWCGR-UHFFFAOYSA-N
XLogP4.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate (CID 46916304) is tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate?
The InChIKey is UZLFWAJFZBWCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)22-14-5-4-6-15-12(14)10-21-23(15)16-8-7-11(19)9-13(16)20/h7-10,14H,4-6H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate?
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate has a molecular weight of 349.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate is sourced from PubChem (CID 46916304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).