3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H18ClN3O3S — CID 130192854

IUPAC3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccc(-c2cc(=O)n3[nH]c(C4CC4)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C22H18ClN3O3S/c1-30(28,29)17-10-6-13(7-11-17)18-12-19(27)26-22(24-18)20(21(25-26)15-2-3-15)14-4-8-16(23)9-5-14/h4-12,15,25H,2-3H2,1H3
InChIKeyMUVBJTDWQHXAGE-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.29
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192854) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192854
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccc(-c2cc(=O)n3[nH]c(C4CC4)c(-c4ccc(Cl)cc4)c3n2)cc1
InChIInChI=1S/C22H18ClN3O3S/c1-30(28,29)17-10-6-13(7-11-17)18-12-19(27)26-22(24-18)20(21(25-26)15-2-3-15)14-4-8-16(23)9-5-14/h4-12,15,25H,2-3H2,1H3
InChIKeyMUVBJTDWQHXAGE-UHFFFAOYSA-N
XLogP4.29
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192854) is 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is CS(=O)(=O)c1ccc(-c2cc(=O)n3[nH]c(C4CC4)c(-c4ccc(Cl)cc4)c3n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MUVBJTDWQHXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-30(28,29)17-10-6-13(7-11-17)18-12-19(27)26-22(24-18)20(21(25-26)15-2-3-15)14-4-8-16(23)9-5-14/h4-12,15,25H,2-3H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.92 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyclopropyl-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).