2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C20H14F2N4O4S2 — CID 121461723

IUPAC2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H14F2N4O4S2/c21-15-6-3-12(8-16(15)22)18-13(7-11-1-4-14(5-2-11)32(23,29)30)9-26(25-18)20-24-17(10-31-20)19(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,23,29,30)
InChIKeyIHZARDTVDRKTHM-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.21
Rot. Bonds6

About 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461723) has the molecular formula C20H14F2N4O4S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461723
Molecular FormulaC20H14F2N4O4S2
Molecular Weight476.49 g/mol
Exact Mass476.04
IUPAC Name2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H14F2N4O4S2/c21-15-6-3-12(8-16(15)22)18-13(7-11-1-4-14(5-2-11)32(23,29)30)9-26(25-18)20-24-17(10-31-20)19(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,23,29,30)
InChIKeyIHZARDTVDRKTHM-UHFFFAOYSA-N
XLogP3.21
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461723) is 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IHZARDTVDRKTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4S2/c21-15-6-3-12(8-16(15)22)18-13(7-11-1-4-14(5-2-11)32(23,29)30)9-26(25-18)20-24-17(10-31-20)19(27)28/h1-6,8-10H,7H2,(H,27,28)(H2,23,29,30).
What are the key properties of 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).