3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C17H17ClFN5O4S — CID 141364709

IUPAC3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3F)c(C(=O)O)cnc12
InChIInChI=1S/C17H17ClFN5O4S/c1-17(2,3)23-29(27,28)13-8-21-24-14(10(16(25)26)7-20-15(13)24)22-12-6-9(18)4-5-11(12)19/h4-8,22-23H,1-3H3,(H,25,26)
InChIKeyYOHZCZLSUQHTMF-UHFFFAOYSA-N
MW441.87 g/mol
LogP3.04
Rot. Bonds5

About 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 141364709) has the molecular formula C17H17ClFN5O4S and a molecular weight of 441.87 g/mol. Its IUPAC name is 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID141364709
Molecular FormulaC17H17ClFN5O4S
Molecular Weight441.87 g/mol
Exact Mass441.07
IUPAC Name3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3F)c(C(=O)O)cnc12
InChIInChI=1S/C17H17ClFN5O4S/c1-17(2,3)23-29(27,28)13-8-21-24-14(10(16(25)26)7-20-15(13)24)22-12-6-9(18)4-5-11(12)19/h4-8,22-23H,1-3H3,(H,25,26)
InChIKeyYOHZCZLSUQHTMF-UHFFFAOYSA-N
XLogP3.04
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(tert-butylsulfamoyl)-7-(2-chloro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 122365730
ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 71179019
N-tert-butyl-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 141305188
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
CID 151921750
[7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 141364699
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
CID 90312416
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
2-[3-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229013
4-(tert-butylamino)-3-(tert-butylsulfamoyl)-N-(4-chloro-2-fluorophenyl)benzamide
CID 4800517
N-tert-butyl-2,5-difluorobenzenesulfonamide
CID 17375863

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 141364709) is 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC(C)(C)NS(=O)(=O)c1cnn2c(Nc3cc(Cl)ccc3F)c(C(=O)O)cnc12.
What is the InChIKey of 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is YOHZCZLSUQHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O4S/c1-17(2,3)23-29(27,28)13-8-21-24-14(10(16(25)26)7-20-15(13)24)22-12-6-9(18)4-5-11(12)19/h4-8,22-23H,1-3H3,(H,25,26).
What are the key properties of 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 441.87 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfamoyl)-7-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141364709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).