ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C19H21Cl2N5O4S — CID 71179019

IUPACethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)NC(C)(C)C)cnn2c1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H21Cl2N5O4S/c1-5-30-18(27)12-9-22-17-15(31(28,29)25-19(2,3)4)10-23-26(17)16(12)24-14-8-11(20)6-7-13(14)21/h6-10,24-25H,5H2,1-4H3
InChIKeyHAMZIHSJTTWZET-UHFFFAOYSA-N
MW486.38 g/mol
LogP4.03
Rot. Bonds6

About ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 71179019) has the molecular formula C19H21Cl2N5O4S and a molecular weight of 486.38 g/mol. Its IUPAC name is ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID71179019
Molecular FormulaC19H21Cl2N5O4S
Molecular Weight486.38 g/mol
Exact Mass485.07
IUPAC Nameethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)NC(C)(C)C)cnn2c1Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H21Cl2N5O4S/c1-5-30-18(27)12-9-22-17-15(31(28,29)25-19(2,3)4)10-23-26(17)16(12)24-14-8-11(20)6-7-13(14)21/h6-10,24-25H,5H2,1-4H3
InChIKeyHAMZIHSJTTWZET-UHFFFAOYSA-N
XLogP4.03
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 71179019) is ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(S(=O)(=O)NC(C)(C)C)cnn2c1Nc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HAMZIHSJTTWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O4S/c1-5-30-18(27)12-9-22-17-15(31(28,29)25-19(2,3)4)10-23-26(17)16(12)24-14-8-11(20)6-7-13(14)21/h6-10,24-25H,5H2,1-4H3.
What are the key properties of ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 486.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71179019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).