1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C23H20ClFN6OS — CID 16603796

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H20ClFN6OS/c24-16-2-1-3-19(12-16)29-8-10-30(11-9-29)21(32)14-33-23-20-13-28-31(22(20)26-15-27-23)18-6-4-17(25)5-7-18/h1-7,12-13,15H,8-11,14H2
InChIKeyGDQQGUNWDUFHQD-UHFFFAOYSA-N
MW482.97 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 16603796) has the molecular formula C23H20ClFN6OS and a molecular weight of 482.97 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID16603796
Molecular FormulaC23H20ClFN6OS
Molecular Weight482.97 g/mol
Exact Mass482.11
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H20ClFN6OS/c24-16-2-1-3-19(12-16)29-8-10-30(11-9-29)21(32)14-33-23-20-13-28-31(22(20)26-15-27-23)18-6-4-17(25)5-7-18/h1-7,12-13,15H,8-11,14H2
InChIKeyGDQQGUNWDUFHQD-UHFFFAOYSA-N
XLogP4.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24567807
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7475896
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 108749520
N-[1-(3-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 16603785
1-(4-methylpiperidin-1-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1173306
1-(3-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7475893
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 16603796) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is GDQQGUNWDUFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6OS/c24-16-2-1-3-19(12-16)29-8-10-30(11-9-29)21(32)14-33-23-20-13-28-31(22(20)26-15-27-23)18-6-4-17(25)5-7-18/h1-7,12-13,15H,8-11,14H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 482.97 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 16603796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).