1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid

C26H25FN4O7S — CID 91632987

IUPAC1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C26H25FN4O7S/c1-15(2)14-28-39(35,36)22-13-18(29-24(32)21-8-5-11-37-21)9-10-20(22)38-25-16(3)23(26(33)34)30-31(25)19-7-4-6-17(27)12-19/h4-13,15,28H,14H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyMXBMMIFALURNNP-UHFFFAOYSA-N
MW556.57 g/mol
LogP4.59
Rot. Bonds10

About 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid

1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 91632987) has the molecular formula C26H25FN4O7S and a molecular weight of 556.57 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID91632987
Molecular FormulaC26H25FN4O7S
Molecular Weight556.57 g/mol
Exact Mass556.14
IUPAC Name1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C26H25FN4O7S/c1-15(2)14-28-39(35,36)22-13-18(29-24(32)21-8-5-11-37-21)9-10-20(22)38-25-16(3)23(26(33)34)30-31(25)19-7-4-6-17(27)12-19/h4-13,15,28H,14H2,1-3H3,(H,29,32)(H,33,34)
InChIKeyMXBMMIFALURNNP-UHFFFAOYSA-N
XLogP4.59
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid (CID 91632987) is 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2cccc(F)c2)c1Oc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is MXBMMIFALURNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O7S/c1-15(2)14-28-39(35,36)22-13-18(29-24(32)21-8-5-11-37-21)9-10-20(22)38-25-16(3)23(26(33)34)30-31(25)19-7-4-6-17(27)12-19/h4-13,15,28H,14H2,1-3H3,(H,29,32)(H,33,34).
What are the key properties of 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid?
1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 556.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 91632987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).