2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid

C18H16FN3O5S — CID 18914579

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2cn(CC(=O)O)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H16FN3O5S/c1-27-16-7-4-12(8-15(16)19)14-9-22(10-17(23)24)21-18(14)11-2-5-13(6-3-11)28(20,25)26/h2-9H,10H2,1H3,(H,23,24)(H2,20,25,26)
InChIKeyBBKOUGCJZLETKJ-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.10
Rot. Bonds6

About 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid

2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid (PubChem CID 18914579) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid
PubChem CID18914579
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid
SMILESCOc1ccc(-c2cn(CC(=O)O)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H16FN3O5S/c1-27-16-7-4-12(8-15(16)19)14-9-22(10-17(23)24)21-18(14)11-2-5-13(6-3-11)28(20,25)26/h2-9H,10H2,1H3,(H,23,24)(H2,20,25,26)
InChIKeyBBKOUGCJZLETKJ-UHFFFAOYSA-N
XLogP2.10
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid (CID 18914579) is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid is COc1ccc(-c2cn(CC(=O)O)nc2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid?
The InChIKey is BBKOUGCJZLETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-27-16-7-4-12(8-15(16)19)14-9-22(10-17(23)24)21-18(14)11-2-5-13(6-3-11)28(20,25)26/h2-9H,10H2,1H3,(H,23,24)(H2,20,25,26).
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid?
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid has a molecular weight of 405.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).