6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H24ClF3N4O3S — CID 24772218

IUPAC6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)NC1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C27H24ClF3N4O3S/c1-16-22(25(36)33-26(2)11-13-39(37,38)14-12-26)24-32-15-20(19-5-3-4-6-21(19)28)23(35(24)34-16)17-7-9-18(10-8-17)27(29,30)31/h3-10,15H,11-14H2,1-2H3,(H,33,36)
InChIKeyISTUTWZJMUXNHA-UHFFFAOYSA-N
MW577.03 g/mol
LogP5.74
Rot. Bonds4

About 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 24772218) has the molecular formula C27H24ClF3N4O3S and a molecular weight of 577.03 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID24772218
Molecular FormulaC27H24ClF3N4O3S
Molecular Weight577.03 g/mol
Exact Mass576.12
IUPAC Name6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)NC1(C)CCS(=O)(=O)CC1
InChIInChI=1S/C27H24ClF3N4O3S/c1-16-22(25(36)33-26(2)11-13-39(37,38)14-12-26)24-32-15-20(19-5-3-4-6-21(19)28)23(35(24)34-16)17-7-9-18(10-8-17)27(29,30)31/h3-10,15H,11-14H2,1-2H3,(H,33,36)
InChIKeyISTUTWZJMUXNHA-UHFFFAOYSA-N
XLogP5.74
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.03
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 24772218) is 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)NC1(C)CCS(=O)(=O)CC1.
What is the InChIKey of 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ISTUTWZJMUXNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3S/c1-16-22(25(36)33-26(2)11-13-39(37,38)14-12-26)24-32-15-20(19-5-3-4-6-21(19)28)23(35(24)34-16)17-7-9-18(10-8-17)27(29,30)31/h3-10,15H,11-14H2,1-2H3,(H,33,36).
What are the key properties of 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 577.03 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 24772218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).