3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one

C21H18ClN7O2S — CID 135636322

IUPAC3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc2[nH]c(=O)cc(CSc3nc4ccccc4c(=O)n3CCn3cc(Cl)cn3)n2n1
InChIInChI=1S/C21H18ClN7O2S/c1-13-8-18-25-19(30)9-15(29(18)26-13)12-32-21-24-17-5-3-2-4-16(17)20(31)28(21)7-6-27-11-14(22)10-23-27/h2-5,8-11H,6-7,12H2,1H3,(H,25,30)
InChIKeyFAOAXXLADAXAPL-UHFFFAOYSA-N
MW467.94 g/mol
LogP2.88
Rot. Bonds6

About 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one

3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 135636322) has the molecular formula C21H18ClN7O2S and a molecular weight of 467.94 g/mol. Its IUPAC name is 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one
PubChem CID135636322
Molecular FormulaC21H18ClN7O2S
Molecular Weight467.94 g/mol
Exact Mass467.09
IUPAC Name3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1cc2[nH]c(=O)cc(CSc3nc4ccccc4c(=O)n3CCn3cc(Cl)cn3)n2n1
InChIInChI=1S/C21H18ClN7O2S/c1-13-8-18-25-19(30)9-15(29(18)26-13)12-32-21-24-17-5-3-2-4-16(17)20(31)28(21)7-6-27-11-14(22)10-23-27/h2-5,8-11H,6-7,12H2,1H3,(H,25,30)
InChIKeyFAOAXXLADAXAPL-UHFFFAOYSA-N
XLogP2.88
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one (CID 135636322) is 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one is Cc1cc2[nH]c(=O)cc(CSc3nc4ccccc4c(=O)n3CCn3cc(Cl)cn3)n2n1.
What is the InChIKey of 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FAOAXXLADAXAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2S/c1-13-8-18-25-19(30)9-15(29(18)26-13)12-32-21-24-17-5-3-2-4-16(17)20(31)28(21)7-6-27-11-14(22)10-23-27/h2-5,8-11H,6-7,12H2,1H3,(H,25,30).
What are the key properties of 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one?
3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 467.94 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 135636322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).