3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C21H14ClF2N5O5S — CID 59461898

IUPAC3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(S(=O)(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C21H14ClF2N5O5S/c22-12-3-1-2-4-15(12)28-35(33,34)18-10-26-29-17(21(31)32)8-16(27-19(18)29)20(30)25-9-11-5-6-13(23)14(24)7-11/h1-8,10,28H,9H2,(H,25,30)(H,31,32)
InChIKeyQUVRXDZHGBHGCW-UHFFFAOYSA-N
MW521.89 g/mol
LogP3.09
Rot. Bonds7

About 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 59461898) has the molecular formula C21H14ClF2N5O5S and a molecular weight of 521.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID59461898
Molecular FormulaC21H14ClF2N5O5S
Molecular Weight521.89 g/mol
Exact Mass521.04
IUPAC Name3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(S(=O)(=O)Nc3ccccc3Cl)c2n1
InChIInChI=1S/C21H14ClF2N5O5S/c22-12-3-1-2-4-15(12)28-35(33,34)18-10-26-29-17(21(31)32)8-16(27-19(18)29)20(30)25-9-11-5-6-13(23)14(24)7-11/h1-8,10,28H,9H2,(H,25,30)(H,31,32)
InChIKeyQUVRXDZHGBHGCW-UHFFFAOYSA-N
XLogP3.09
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 59461898) is 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(NCc1ccc(F)c(F)c1)c1cc(C(=O)O)n2ncc(S(=O)(=O)Nc3ccccc3Cl)c2n1.
What is the InChIKey of 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is QUVRXDZHGBHGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O5S/c22-12-3-1-2-4-15(12)28-35(33,34)18-10-26-29-17(21(31)32)8-16(27-19(18)29)20(30)25-9-11-5-6-13(23)14(24)7-11/h1-8,10,28H,9H2,(H,25,30)(H,31,32).
What are the key properties of 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 521.89 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).