4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid

C14H12BrN3O2 — CID 136967005

IUPAC4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1-c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C14H12BrN3O2/c1-7-10(8-5-3-4-6-9(8)16-7)13-11(15)12(14(19)20)17-18(13)2/h3-6,16H,1-2H3,(H,19,20)
InChIKeyCCADWSIRSRAUKB-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.34
Rot. Bonds2

About 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid

4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid (PubChem CID 136967005) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid
PubChem CID136967005
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1-c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C14H12BrN3O2/c1-7-10(8-5-3-4-6-9(8)16-7)13-11(15)12(14(19)20)17-18(13)2/h3-6,16H,1-2H3,(H,19,20)
InChIKeyCCADWSIRSRAUKB-UHFFFAOYSA-N
XLogP3.34
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 116858289
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2-(2-methyl-1H-indol-3-yl)benzoic acid
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4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 116858273
2-[4-(2-methyl-1H-indol-3-yl)imidazol-1-yl]acetic acid
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2-[4-(2-methyl-1H-indol-3-yl)-1H-imidazol-5-yl]acetic acid
CID 82299158
4-(2-methyl-1H-indol-3-yl)phenol
CID 69113078
4-bromo-5-(2-methoxy-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 116858265
2-methyl-3-(1-methylpyrrol-3-yl)-1H-indole
CID 175789858
1-[4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]ethanone
CID 116901481
4-amino-2-(2-methyl-1H-indol-3-yl)-1H-pyrrole-3-carboxylic acid
CID 82299159
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid (CID 136967005) is 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid is Cc1[nH]c2ccccc2c1-c1c(Br)c(C(=O)O)nn1C.
What is the InChIKey of 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid?
The InChIKey is CCADWSIRSRAUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-7-10(8-5-3-4-6-9(8)16-7)13-11(15)12(14(19)20)17-18(13)2/h3-6,16H,1-2H3,(H,19,20).
What are the key properties of 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid?
4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid has a molecular weight of 334.17 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 136967005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).