tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate

C21H22N6O2 — CID 91107843

IUPACtert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C21H22N6O2/c1-11-15(9-22)18(16(10-23)12(2)25-11)13-6-7-17-14(8-13)19(24)26-27(17)20(28)29-21(3,4)5/h6-8,15,18H,1-5H3,(H2,24,26)
InChIKeyKLDZCLUJXRIZCW-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate

tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate (PubChem CID 91107843) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate
PubChem CID91107843
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Nametert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C21H22N6O2/c1-11-15(9-22)18(16(10-23)12(2)25-11)13-6-7-17-14(8-13)19(24)26-27(17)20(28)29-21(3,4)5/h6-8,15,18H,1-5H3,(H2,24,26)
InChIKeyKLDZCLUJXRIZCW-UHFFFAOYSA-N
XLogP3.90
TPSA130.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate (CID 91107843) is tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate is CC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(N)nn3C(=O)OC(C)(C)C)C1C#N.
What is the InChIKey of tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate?
The InChIKey is KLDZCLUJXRIZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-11-15(9-22)18(16(10-23)12(2)25-11)13-6-7-17-14(8-13)19(24)26-27(17)20(28)29-21(3,4)5/h6-8,15,18H,1-5H3,(H2,24,26).
What are the key properties of tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate?
tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate has a molecular weight of 390.45 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 91107843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).