4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid

C15H11BrN2O2 — CID 116858289

IUPAC4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1-c1cccc2ccccc12
InChIInChI=1S/C15H11BrN2O2/c1-18-14(12(16)13(17-18)15(19)20)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,19,20)
InChIKeyHCYMSNLTKMGIBF-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.70
Rot. Bonds2

About 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid

4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid (PubChem CID 116858289) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
PubChem CID116858289
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1-c1cccc2ccccc12
InChIInChI=1S/C15H11BrN2O2/c1-18-14(12(16)13(17-18)15(19)20)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,19,20)
InChIKeyHCYMSNLTKMGIBF-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid (CID 116858289) is 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(Br)c1-c1cccc2ccccc12.
What is the InChIKey of 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid?
The InChIKey is HCYMSNLTKMGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-18-14(12(16)13(17-18)15(19)20)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,19,20).
What are the key properties of 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid?
4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-naphthalen-1-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 116858289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).