5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid

C19H17Br2IN4O2 — CID 161037349

IUPAC5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid
SMILESCC(C)(C)c1[nH]nc2ccc(Br)cc12.O=C(O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C11H13BrN2.C8H4BrIN2O2/c1-11(2,3)10-8-6-7(12)4-5-9(8)13-14-10;9-4-1-2-6-5(3-4)7(10)11-12(6)8(13)14/h4-6H,1-3H3,(H,13,14);1-3H,(H,13,14)
InChIKeyUAKRXPDIOQRZMG-UHFFFAOYSA-N
MW620.08 g/mol
LogP6.55
Rot. Bonds

About 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid

5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid (PubChem CID 161037349) has the molecular formula C19H17Br2IN4O2 and a molecular weight of 620.08 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid
PubChem CID161037349
Molecular FormulaC19H17Br2IN4O2
Molecular Weight620.08 g/mol
Exact Mass617.88
IUPAC Name5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid
SMILESCC(C)(C)c1[nH]nc2ccc(Br)cc12.O=C(O)n1nc(I)c2cc(Br)ccc21
InChIInChI=1S/C11H13BrN2.C8H4BrIN2O2/c1-11(2,3)10-8-6-7(12)4-5-9(8)13-14-10;9-4-1-2-6-5(3-4)7(10)11-12(6)8(13)14/h4-6H,1-3H3,(H,13,14);1-3H,(H,13,14)
InChIKeyUAKRXPDIOQRZMG-UHFFFAOYSA-N
XLogP6.55
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.08
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
5-bromo-3-iodo-2H-indazole
CID 23156224
6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
1-(2,7-dibromoindolo[3,2-b]quinolin-10-yl)ethanone
CID 23248800
2-amino-2-(5-bromo-2H-indazol-3-yl)acetic acid
CID 83913593
N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 86215286
5-bromo-3-methylsulfonyl-2H-indazole
CID 54229595
6-bromo-3-iodo-1-methylsulfonylindazole
CID 138734299
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
CID 135782169
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid?
The IUPAC name of 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid (CID 161037349) is 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid.
What is the SMILES notation for 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid?
The canonical SMILES for 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid is CC(C)(C)c1[nH]nc2ccc(Br)cc12.O=C(O)n1nc(I)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid?
The InChIKey is UAKRXPDIOQRZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2.C8H4BrIN2O2/c1-11(2,3)10-8-6-7(12)4-5-9(8)13-14-10;9-4-1-2-6-5(3-4)7(10)11-12(6)8(13)14/h4-6H,1-3H3,(H,13,14);1-3H,(H,13,14).
What are the key properties of 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid?
5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid has a molecular weight of 620.08 g/mol, XLogP of 6.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-2H-indazole;5-bromo-3-iodoindazole-1-carboxylic acid is sourced from PubChem (CID 161037349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).