7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H19Cl2FN4O3S — CID 91047122

IUPAC7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN4O3S/c1-12-10-19-26-13(2)20(21(29(19)27-12)14-4-9-17(23)18(24)11-14)22(30)28(3)33(31,32)16-7-5-15(25)6-8-16/h4-11,20-21H,1-3H3
InChIKeyILNMMJJCPUQTIC-UHFFFAOYSA-N
MW509.39 g/mol
LogP4.80
Rot. Bonds4

About 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 91047122) has the molecular formula C22H19Cl2FN4O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID91047122
Molecular FormulaC22H19Cl2FN4O3S
Molecular Weight509.39 g/mol
Exact Mass508.05
IUPAC Name7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19Cl2FN4O3S/c1-12-10-19-26-13(2)20(21(29(19)27-12)14-4-9-17(23)18(24)11-14)22(30)28(3)33(31,32)16-7-5-15(25)6-8-16/h4-11,20-21H,1-3H3
InChIKeyILNMMJJCPUQTIC-UHFFFAOYSA-N
XLogP4.80
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 91047122) is 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ILNMMJJCPUQTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3S/c1-12-10-19-26-13(2)20(21(29(19)27-12)14-4-9-17(23)18(24)11-14)22(30)28(3)33(31,32)16-7-5-15(25)6-8-16/h4-11,20-21H,1-3H3.
What are the key properties of 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 509.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-N-(4-fluorophenyl)sulfonyl-N,2,5-trimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 91047122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).