N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide

C21H17Cl2F3N4O2S — CID 90977321

IUPACN-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H17Cl2F3N4O2S/c1-12-20(33(31,32)27-11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)30-18(28-12)10-17(29-30)21(24,25)26/h2-10,19-20,27H,11H2,1H3
InChIKeyVCBKIONUMSFPBW-UHFFFAOYSA-N
MW517.36 g/mol
LogP5.39
Rot. Bonds5

About N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide

N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide (PubChem CID 90977321) has the molecular formula C21H17Cl2F3N4O2S and a molecular weight of 517.36 g/mol. Its IUPAC name is N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide
PubChem CID90977321
Molecular FormulaC21H17Cl2F3N4O2S
Molecular Weight517.36 g/mol
Exact Mass516.04
IUPAC NameN-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C21H17Cl2F3N4O2S/c1-12-20(33(31,32)27-11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)30-18(28-12)10-17(29-30)21(24,25)26/h2-10,19-20,27H,11H2,1H3
InChIKeyVCBKIONUMSFPBW-UHFFFAOYSA-N
XLogP5.39
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.36
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The IUPAC name of N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide (CID 90977321) is N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide.
What is the SMILES notation for N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The canonical SMILES for N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide?
The InChIKey is VCBKIONUMSFPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O2S/c1-12-20(33(31,32)27-11-13-5-3-2-4-6-13)19(14-7-8-15(22)16(23)9-14)30-18(28-12)10-17(29-30)21(24,25)26/h2-10,19-20,27H,11H2,1H3.
What are the key properties of N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide?
N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide has a molecular weight of 517.36 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3,4-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-sulfonamide is sourced from PubChem (CID 90977321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).