5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

C25H27FN4O6S — CID 83286141

IUPAC5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O6S/c1-4-14(2)29-37(34,35)21-13-18(27-23(31)16-8-9-16)10-11-20(21)36-24-15(3)22(25(32)33)28-30(24)19-7-5-6-17(26)12-19/h5-7,10-14,16,29H,4,8-9H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyHVVOVCCUIFCGFW-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.24
Rot. Bonds10

About 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid

5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 83286141) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 g/mol. Its IUPAC name is 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID83286141
Molecular FormulaC25H27FN4O6S
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Name5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O6S/c1-4-14(2)29-37(34,35)21-13-18(27-23(31)16-8-9-16)10-11-20(21)36-24-15(3)22(25(32)33)28-30(24)19-7-5-6-17(26)12-19/h5-7,10-14,16,29H,4,8-9H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyHVVOVCCUIFCGFW-UHFFFAOYSA-N
XLogP4.24
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98440832
5-[2-(butan-2-ylsulfamoyl)-4-(3-methylbutanoylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 83286145
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopentanecarbonylamino)phenoxy]-1-(2,3-dimethylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 98274991
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-(cyclopropanecarbonylamino)phenoxy]-1-tert-butyl-4-methylpyrazole-3-carboxylic acid
CID 98766654
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-fluorobenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98444597
5-[4-(cyclopropanecarbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83272727
5-[4-(cyclopentanecarbonylamino)-2-(propylsulfamoyl)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83286218
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-[(4-methoxybenzoyl)amino]phenoxy]-1-(4-fluorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 98439891
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98441950
5-[2-(cyclopropylsulfamoyl)-4-(2-methylbutanoylamino)phenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 91633408
1-(3-fluorophenyl)-5-[4-(furan-2-carbonylamino)-2-(2-methylpropylsulfamoyl)phenoxy]-4-methylpyrazole-3-carboxylic acid
CID 91632987
5-[2-(tert-butylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83277467

Frequently Asked Questions

What is the IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 83286141) is 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is CCC(C)NS(=O)(=O)c1cc(NC(=O)C2CC2)ccc1Oc1c(C)c(C(=O)O)nn1-c1cccc(F)c1.
What is the InChIKey of 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is HVVOVCCUIFCGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O6S/c1-4-14(2)29-37(34,35)21-13-18(27-23(31)16-8-9-16)10-11-20(21)36-24-15(3)22(25(32)33)28-30(24)19-7-5-6-17(26)12-19/h5-7,10-14,16,29H,4,8-9H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid?
5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(butan-2-ylsulfamoyl)-4-(cyclopropanecarbonylamino)phenoxy]-1-(3-fluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83286141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).