tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate

C19H18BrN3O3 — CID 90299284

IUPACtert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H18BrN3O3/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13/h4-11H,1-3H3,(H,21,24)
InChIKeyPQZSNGLOUKONFU-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.83
Rot. Bonds2

About tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate

tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate (PubChem CID 90299284) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
PubChem CID90299284
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Nametert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C19H18BrN3O3/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13/h4-11H,1-3H3,(H,21,24)
InChIKeyPQZSNGLOUKONFU-UHFFFAOYSA-N
XLogP4.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate (CID 90299284) is tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(=O)Nc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
The InChIKey is PQZSNGLOUKONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-19(2,3)26-18(25)23-15-7-5-4-6-14(15)16(22-23)17(24)21-13-10-8-12(20)9-11-13/h4-11H,1-3H3,(H,21,24).
What are the key properties of tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate?
tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate is sourced from PubChem (CID 90299284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).