tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate

C16H21F2N3O2 — CID 18546226

IUPACtert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate
SMILESCc1nn(CC(C)NC(=O)OC(C)(C)C)c2cc(F)c(F)cc12
InChIInChI=1S/C16H21F2N3O2/c1-9(19-15(22)23-16(3,4)5)8-21-14-7-13(18)12(17)6-11(14)10(2)20-21/h6-7,9H,8H2,1-5H3,(H,19,22)
InChIKeyUTHAYPVGFLSIKQ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate

tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate (PubChem CID 18546226) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate
PubChem CID18546226
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate
SMILESCc1nn(CC(C)NC(=O)OC(C)(C)C)c2cc(F)c(F)cc12
InChIInChI=1S/C16H21F2N3O2/c1-9(19-15(22)23-16(3,4)5)8-21-14-7-13(18)12(17)6-11(14)10(2)20-21/h6-7,9H,8H2,1-5H3,(H,19,22)
InChIKeyUTHAYPVGFLSIKQ-UHFFFAOYSA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.54
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-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate (CID 18546226) is tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate is Cc1nn(CC(C)NC(=O)OC(C)(C)C)c2cc(F)c(F)cc12.
What is the InChIKey of tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate?
The InChIKey is UTHAYPVGFLSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-9(19-15(22)23-16(3,4)5)8-21-14-7-13(18)12(17)6-11(14)10(2)20-21/h6-7,9H,8H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate has a molecular weight of 325.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,6-difluoro-3-methylindazol-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 18546226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).