5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H15ClFN3OS — CID 17027605

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3OS/c1-12-19(13-2-6-15(22)7-3-13)20-23-16(10-18(26)25(20)24-12)11-27-17-8-4-14(21)5-9-17/h2-10,24H,11H2,1H3
InChIKeyWALBNCRQOMKNHI-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.08
Rot. Bonds4

About 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 17027605) has the molecular formula C20H15ClFN3OS and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID17027605
Molecular FormulaC20H15ClFN3OS
Molecular Weight399.88 g/mol
Exact Mass399.06
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3OS/c1-12-19(13-2-6-15(22)7-3-13)20-23-16(10-18(26)25(20)24-12)11-27-17-8-4-14(21)5-9-17/h2-10,24H,11H2,1H3
InChIKeyWALBNCRQOMKNHI-UHFFFAOYSA-N
XLogP5.08
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 17027605) is 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WALBNCRQOMKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3OS/c1-12-19(13-2-6-15(22)7-3-13)20-23-16(10-18(26)25(20)24-12)11-27-17-8-4-14(21)5-9-17/h2-10,24H,11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.88 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(4-fluorophenyl)-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17027605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).