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

C21H14ClF2N5O5S — CID 87636387

IUPAC3-[chloro(phenyl)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)N(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H14ClF2N5O5S/c22-29(13-4-2-1-3-5-13)35(33,34)18-11-26-28-17(21(31)32)9-16(27-19(18)28)20(30)25-10-12-6-7-14(23)15(24)8-12/h1-9,11H,10H2,(H,25,30)(H,31,32)
InChIKeyKLGMTHVJSHFBKJ-UHFFFAOYSA-N
MW521.89 g/mol
LogP2.98
Rot. Bonds7

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

3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 87636387) has the molecular formula C21H14ClF2N5O5S and a molecular weight of 521.89 g/mol. Its IUPAC name is 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID87636387
Molecular FormulaC21H14ClF2N5O5S
Molecular Weight521.89 g/mol
Exact Mass521.04
IUPAC Name3-[chloro(phenyl)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)N(Cl)c3ccccc3)c2n1
InChIInChI=1S/C21H14ClF2N5O5S/c22-29(13-4-2-1-3-5-13)35(33,34)18-11-26-28-17(21(31)32)9-16(27-19(18)28)20(30)25-10-12-6-7-14(23)15(24)8-12/h1-9,11H,10H2,(H,25,30)(H,31,32)
InChIKeyKLGMTHVJSHFBKJ-UHFFFAOYSA-N
XLogP2.98
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.89
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 87636387) is 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-[chloro(phenyl)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)N(Cl)c3ccccc3)c2n1.
What is the InChIKey of 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is KLGMTHVJSHFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O5S/c22-29(13-4-2-1-3-5-13)35(33,34)18-11-26-28-17(21(31)32)9-16(27-19(18)28)20(30)25-10-12-6-7-14(23)15(24)8-12/h1-9,11H,10H2,(H,25,30)(H,31,32).
What are the key properties of 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-[chloro(phenyl)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 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(phenyl)sulfamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 87636387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).