N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide

C12H13BrN4O2 — CID 166309963

IUPACN-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Br)c2[nH]ncc2c1
InChIInChI=1S/C12H13BrN4O2/c1-7(18)14-2-3-15-12(19)8-4-9-6-16-17-11(9)10(13)5-8/h4-6H,2-3H2,1H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyOMHLBASYHDZPJY-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.19
Rot. Bonds4

About N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide

N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide (PubChem CID 166309963) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide
PubChem CID166309963
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC NameN-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide
SMILESCC(=O)NCCNC(=O)c1cc(Br)c2[nH]ncc2c1
InChIInChI=1S/C12H13BrN4O2/c1-7(18)14-2-3-15-12(19)8-4-9-6-16-17-11(9)10(13)5-8/h4-6H,2-3H2,1H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyOMHLBASYHDZPJY-UHFFFAOYSA-N
XLogP1.19
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide (CID 166309963) is N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide is CC(=O)NCCNC(=O)c1cc(Br)c2[nH]ncc2c1.
What is the InChIKey of N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide?
The InChIKey is OMHLBASYHDZPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7(18)14-2-3-15-12(19)8-4-9-6-16-17-11(9)10(13)5-8/h4-6H,2-3H2,1H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide?
N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide has a molecular weight of 325.17 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-7-bromo-1H-indazole-5-carboxamide is sourced from PubChem (CID 166309963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).