tert-butyl 4-cyanoindazole-1-carboxylate

C13H13N3O2 — CID 67235988

IUPACtert-butyl 4-cyanoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(C#N)cccc21
InChIInChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-11-6-4-5-9(7-14)10(11)8-15-16/h4-6,8H,1-3H3
InChIKeyPITBQPLHNCOKSL-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.69
Rot. Bonds

About tert-butyl 4-cyanoindazole-1-carboxylate

tert-butyl 4-cyanoindazole-1-carboxylate (PubChem CID 67235988) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is tert-butyl 4-cyanoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyanoindazole-1-carboxylate
PubChem CID67235988
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nametert-butyl 4-cyanoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(C#N)cccc21
InChIInChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-11-6-4-5-9(7-14)10(11)8-15-16/h4-6,8H,1-3H3
InChIKeyPITBQPLHNCOKSL-UHFFFAOYSA-N
XLogP2.69
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
tert-butyl 4-[[(2S,3S)-3-deuteriooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 142504006
tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
CID 164842725
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109
ethyl 4-(4-cyanoindazol-1-yl)butanoate
CID 59316779
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 8-cyano-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83445612
(4-cyanoindol-1-yl) propanoate
CID 142782019
1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-7-carboxylic acid
CID 138754350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanoindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-cyanoindazole-1-carboxylate (CID 67235988) is tert-butyl 4-cyanoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyanoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyanoindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(C#N)cccc21.
What is the InChIKey of tert-butyl 4-cyanoindazole-1-carboxylate?
The InChIKey is PITBQPLHNCOKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-11-6-4-5-9(7-14)10(11)8-15-16/h4-6,8H,1-3H3.
What are the key properties of tert-butyl 4-cyanoindazole-1-carboxylate?
tert-butyl 4-cyanoindazole-1-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanoindazole-1-carboxylate is sourced from PubChem (CID 67235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).