4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid

C21H15BrN4O3S — CID 59773546

IUPAC4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)c1Br)c1ccccc1CSc1cccc2cccnc12
InChIInChI=1S/C21H15BrN4O3S/c22-16-18(21(28)29)25-26-19(16)24-20(27)14-8-2-1-5-13(14)11-30-15-9-3-6-12-7-4-10-23-17(12)15/h1-10H,11H2,(H,28,29)(H2,24,25,26,27)
InChIKeyDMWDHWDZMJKIOL-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.96
Rot. Bonds6

About 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid

4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 59773546) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID59773546
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC Name4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(Nc1n[nH]c(C(=O)O)c1Br)c1ccccc1CSc1cccc2cccnc12
InChIInChI=1S/C21H15BrN4O3S/c22-16-18(21(28)29)25-26-19(16)24-20(27)14-8-2-1-5-13(14)11-30-15-9-3-6-12-7-4-10-23-17(12)15/h1-10H,11H2,(H,28,29)(H2,24,25,26,27)
InChIKeyDMWDHWDZMJKIOL-UHFFFAOYSA-N
XLogP4.96
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid (CID 59773546) is 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid is O=C(Nc1n[nH]c(C(=O)O)c1Br)c1ccccc1CSc1cccc2cccnc12.
What is the InChIKey of 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is DMWDHWDZMJKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c22-16-18(21(28)29)25-26-19(16)24-20(27)14-8-2-1-5-13(14)11-30-15-9-3-6-12-7-4-10-23-17(12)15/h1-10H,11H2,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid?
4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 483.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[2-(quinolin-8-ylsulfanylmethyl)benzoyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 59773546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).