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

C14H12ClN3OS — CID 2768086

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C14H12ClN3OS/c1-9-6-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-10(15)3-5-12/h2-7,17H,8H2,1H3
InChIKeySJUGJGGCDRSCOH-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.28
Rot. Bonds3

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

5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 2768086) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID2768086
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C14H12ClN3OS/c1-9-6-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-10(15)3-5-12/h2-7,17H,8H2,1H3
InChIKeySJUGJGGCDRSCOH-UHFFFAOYSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.28
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]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 2768086) is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CSc3ccc(Cl)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SJUGJGGCDRSCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-6-13-16-11(7-14(19)18(13)17-9)8-20-12-4-2-10(15)3-5-12/h2-7,17H,8H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 305.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2768086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).