2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C25H23FN4O5S2 — CID 156568294

IUPAC2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C25H23FN4O5S2/c1-35-22-12-16(6-9-19(22)26)23-18(10-14-4-7-17(8-5-14)37(27,33)34)21(11-15-2-3-15)30(29-23)25-28-20(13-36-25)24(31)32/h4-9,12-13,15H,2-3,10-11H2,1H3,(H,31,32)(H2,27,33,34)
InChIKeyFRCFTYPXDVJTCJ-UHFFFAOYSA-N
MW542.61 g/mol
LogP4.03
Rot. Bonds9

About 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568294) has the molecular formula C25H23FN4O5S2 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156568294
Molecular FormulaC25H23FN4O5S2
Molecular Weight542.61 g/mol
Exact Mass542.11
IUPAC Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/C25H23FN4O5S2/c1-35-22-12-16(6-9-19(22)26)23-18(10-14-4-7-17(8-5-14)37(27,33)34)21(11-15-2-3-15)30(29-23)25-28-20(13-36-25)24(31)32/h4-9,12-13,15H,2-3,10-11H2,1H3,(H,31,32)(H2,27,33,34)
InChIKeyFRCFTYPXDVJTCJ-UHFFFAOYSA-N
XLogP4.03
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 156568294) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)cc2)ccc1F.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FRCFTYPXDVJTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S2/c1-35-22-12-16(6-9-19(22)26)23-18(10-14-4-7-17(8-5-14)37(27,33)34)21(11-15-2-3-15)30(29-23)25-28-20(13-36-25)24(31)32/h4-9,12-13,15H,2-3,10-11H2,1H3,(H,31,32)(H2,27,33,34).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 542.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-methoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).