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

C20H12ClFN2O3S — CID 90466290

IUPAC4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H12ClFN2O3S/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)
InChIKeyULGYPVHRRHHAEQ-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.25
Rot. Bonds3

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

4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (PubChem CID 90466290) has the molecular formula C20H12ClFN2O3S and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
PubChem CID90466290
Molecular FormulaC20H12ClFN2O3S
Molecular Weight414.85 g/mol
Exact Mass414.02
IUPAC Name4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
SMILESCc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H12ClFN2O3S/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)
InChIKeyULGYPVHRRHHAEQ-UHFFFAOYSA-N
XLogP5.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid (CID 90466290) is 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
The InChIKey is ULGYPVHRRHHAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S/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-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid?
4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid has a molecular weight of 414.85 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-fluorobenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 90466290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).