4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

C15H18FN3O5S — CID 166396065

IUPAC4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCC(CO)Cc2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H18FN3O5S/c1-19-14(15(21)22)13(8-17-19)25(23,24)18-7-10(9-20)6-11-4-2-3-5-12(11)16/h2-5,8,10,18,20H,6-7,9H2,1H3,(H,21,22)
InChIKeyREJJYJPHOOHFGX-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.39
Rot. Bonds8

About 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396065) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396065
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCC(CO)Cc2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H18FN3O5S/c1-19-14(15(21)22)13(8-17-19)25(23,24)18-7-10(9-20)6-11-4-2-3-5-12(11)16/h2-5,8,10,18,20H,6-7,9H2,1H3,(H,21,22)
InChIKeyREJJYJPHOOHFGX-UHFFFAOYSA-N
XLogP0.39
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166396065) is 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)NCC(CO)Cc2ccccc2F)c1C(=O)O.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is REJJYJPHOOHFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c1-19-14(15(21)22)13(8-17-19)25(23,24)18-7-10(9-20)6-11-4-2-3-5-12(11)16/h2-5,8,10,18,20H,6-7,9H2,1H3,(H,21,22).
What are the key properties of 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methyl]-3-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).