4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid

C20H12BrClN2O3S — CID 90466723

IUPAC4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C20H12BrClN2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
InChIKeyOYHYFTQWVZOLSJ-UHFFFAOYSA-N
MW475.75 g/mol
LogP5.88
Rot. Bonds3

About 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid

4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466723) has the molecular formula C20H12BrClN2O3S and a molecular weight of 475.75 g/mol. Its IUPAC name is 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466723
Molecular FormulaC20H12BrClN2O3S
Molecular Weight475.75 g/mol
Exact Mass473.94
IUPAC Name4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C20H12BrClN2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
InChIKeyOYHYFTQWVZOLSJ-UHFFFAOYSA-N
XLogP5.88
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.75
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466723) is 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Br.
What is the InChIKey of 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is OYHYFTQWVZOLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27).
What are the key properties of 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 475.75 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-6-chlorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).