1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C22H18FN3O3S — CID 10526283

IUPAC1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIInChI=1S/C22H18FN3O3S/c1-13-19(14(2)27)12-24-22-20(15-4-8-17(23)9-5-15)21(25-26(13)22)16-6-10-18(11-7-16)30(3,28)29/h4-12H,1-3H3
InChIKeyXJUPCDUQJMKHMO-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.12
Rot. Bonds4

About 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 10526283) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID10526283
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIInChI=1S/C22H18FN3O3S/c1-13-19(14(2)27)12-24-22-20(15-4-8-17(23)9-5-15)21(25-26(13)22)16-6-10-18(11-7-16)30(3,28)29/h4-12H,1-3H3
InChIKeyXJUPCDUQJMKHMO-UHFFFAOYSA-N
XLogP4.12
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-amino-2-(4-fluorophenyl)-3-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 95909644
3,4-diethyl-8-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)pyrazolo[5,1-c][1,2,4]triazine
CID 11796591
1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 21379629
[3-(4-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 50790806
7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyrazolo[5,1-b][1,3]oxazole
CID 11314277
7-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-3-phenylpyrazolo[5,1-b][1,3]oxazole
CID 11154703
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
[4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-1-yl] acetate
CID 67644928
2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-7H-pyrazolo[1,5-b]pyridazin-6-one
CID 22562342
N-(4-fluorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 43865354
4-(4-fluorophenyl)-2,5-bis(4-methylsulfonylphenyl)pyridazin-3-one
CID 10185280
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(3-methylthiophen-2-yl)pyridazin-3-one
CID 10297026

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 10526283) is 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C.
What is the InChIKey of 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is XJUPCDUQJMKHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-13-19(14(2)27)12-24-22-20(15-4-8-17(23)9-5-15)21(25-26(13)22)16-6-10-18(11-7-16)30(3,28)29/h4-12H,1-3H3.
What are the key properties of 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 423.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 10526283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).