7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C23H20Cl2N6O4S — CID 127039011

IUPAC7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIInChI=1S/C23H20Cl2N6O4S/c1-12-20-27-11-18(19(26)32)21(28-16-9-14(24)8-15(25)10-16)31(20)29-22(12)36(34,35)17-6-4-5-13(7-17)23(33)30(2)3/h4-11,28H,1-3H3,(H2,26,32)
InChIKeyBQOGBJWRPQNEJB-UHFFFAOYSA-N
MW547.42 g/mol
LogP3.72
Rot. Bonds6

About 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127039011) has the molecular formula C23H20Cl2N6O4S and a molecular weight of 547.42 g/mol. Its IUPAC name is 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127039011
Molecular FormulaC23H20Cl2N6O4S
Molecular Weight547.42 g/mol
Exact Mass546.06
IUPAC Name7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1c(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12
InChIInChI=1S/C23H20Cl2N6O4S/c1-12-20-27-11-18(19(26)32)21(28-16-9-14(24)8-15(25)10-16)31(20)29-22(12)36(34,35)17-6-4-5-13(7-17)23(33)30(2)3/h4-11,28H,1-3H3,(H2,26,32)
InChIKeyBQOGBJWRPQNEJB-UHFFFAOYSA-N
XLogP3.72
TPSA139.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 127039011) is 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1c(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12.
What is the InChIKey of 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BQOGBJWRPQNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O4S/c1-12-20-27-11-18(19(26)32)21(28-16-9-14(24)8-15(25)10-16)31(20)29-22(12)36(34,35)17-6-4-5-13(7-17)23(33)30(2)3/h4-11,28H,1-3H3,(H2,26,32).
What are the key properties of 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 547.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dichloroanilino)-2-[3-(dimethylcarbamoyl)phenyl]sulfonyl-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127039011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).