7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

C22H22FN3O3S — CID 91116520

IUPAC7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C)nn3C2c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-13-5-6-16(12-19(13)23)21-22(15(3)24-20-11-14(2)25-26(20)21)30(27,28)18-9-7-17(29-4)8-10-18/h5-12,21-22H,1-4H3
InChIKeyDHYGNPAGOQFSKR-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.19
Rot. Bonds4

About 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (PubChem CID 91116520) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
PubChem CID91116520
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C)nn3C2c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-13-5-6-16(12-19(13)23)21-22(15(3)24-20-11-14(2)25-26(20)21)30(27,28)18-9-7-17(29-4)8-10-18/h5-12,21-22H,1-4H3
InChIKeyDHYGNPAGOQFSKR-UHFFFAOYSA-N
XLogP4.19
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine (CID 91116520) is 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is COc1ccc(S(=O)(=O)C2C(C)=Nc3cc(C)nn3C2c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
The InChIKey is DHYGNPAGOQFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-13-5-6-16(12-19(13)23)21-22(15(3)24-20-11-14(2)25-26(20)21)30(27,28)18-9-7-17(29-4)8-10-18/h5-12,21-22H,1-4H3.
What are the key properties of 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine?
7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine has a molecular weight of 427.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methylphenyl)-6-(4-methoxyphenyl)sulfonyl-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).