5-bromo-1-methylindazole-3-carboxylic acid

C9H7BrN2O2 — CID 67230358

IUPAC5-bromo-1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C9H7BrN2O2/c1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKeyPRXFQVZMBVERDQ-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.03
Rot. Bonds1

About 5-bromo-1-methylindazole-3-carboxylic acid

5-bromo-1-methylindazole-3-carboxylic acid (PubChem CID 67230358) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 5-bromo-1-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-methylindazole-3-carboxylic acid
PubChem CID67230358
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name5-bromo-1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C9H7BrN2O2/c1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKeyPRXFQVZMBVERDQ-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorobenzyl)-1H-indazole-3-carboxylic acid
CID 206430
6-Bromo-2-methyl-2H-indazole-3-carboxylic acid
CID 44116823
1H-Indazole-3-carboxylic acid, 1-methyl-
CID 689105
Methyl 1-methyl-1H-indazole-3-carboxylate
CID 13900574
Ethyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 12689319
Methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
Methyl 5-bromo-1-(3-methylbenzoyl)indazole-3-carboxylate
CID 71819102
2-Methyl-2H-indazole-3-carboxylic acid
CID 7060537
1-(2,4-Dibromobenzyl)-1H-indazole-3-carboxylic acid
CID 73080
1H-Indazole-3-carboxylic acid, 1-(p-bromobenzyl)-
CID 206429
1-Benzyl-1H-indazole-3-carboxylic acid
CID 10562759
1-[[3-(Trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 12312229

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methylindazole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-methylindazole-3-carboxylic acid (CID 67230358) is 5-bromo-1-methylindazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-methylindazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-methylindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methylindazole-3-carboxylic acid?
The InChIKey is PRXFQVZMBVERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14).
What are the key properties of 5-bromo-1-methylindazole-3-carboxylic acid?
5-bromo-1-methylindazole-3-carboxylic acid has a molecular weight of 255.07 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 67230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).