tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate

C19H19BrN4O2 — CID 23088455

IUPACtert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1/C=C/c1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C19H19BrN4O2/c1-19(2,3)26-18(25)22-15-8-9-21-11-12(15)4-6-16-14-10-13(20)5-7-17(14)24-23-16/h4-11H,1-3H3,(H,23,24)(H,21,22,25)/b6-4+
InChIKeyZDCXQGJVNIIBNP-GQCTYLIASA-N
MW415.29 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate

tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate (PubChem CID 23088455) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate
PubChem CID23088455
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Nametert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccncc1/C=C/c1[nH]nc2ccc(Br)cc12
InChIInChI=1S/C19H19BrN4O2/c1-19(2,3)26-18(25)22-15-8-9-21-11-12(15)4-6-16-14-10-13(20)5-7-17(14)24-23-16/h4-11H,1-3H3,(H,23,24)(H,21,22,25)/b6-4+
InChIKeyZDCXQGJVNIIBNP-GQCTYLIASA-N
XLogP5.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.29
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate (CID 23088455) is tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccncc1/C=C/c1[nH]nc2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate?
The InChIKey is ZDCXQGJVNIIBNP-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-19(2,3)26-18(25)22-15-8-9-21-11-12(15)4-6-16-14-10-13(20)5-7-17(14)24-23-16/h4-11H,1-3H3,(H,23,24)(H,21,22,25)/b6-4+.
What are the key properties of tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate?
tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate has a molecular weight of 415.29 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]-4-pyridinyl]carbamate is sourced from PubChem (CID 23088455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).