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

C20H16ClN3OS — CID 4898037

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C20H16ClN3OS/c1-13-19(14-5-3-2-4-6-14)20-22-16(11-18(25)24(20)23-13)12-26-17-9-7-15(21)8-10-17/h2-11,23H,12H2,1H3
InChIKeyRGSAUDBLFVBPEZ-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.94
Rot. Bonds4

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

5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 4898037) has the molecular formula C20H16ClN3OS and a molecular weight of 381.89 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID4898037
Molecular FormulaC20H16ClN3OS
Molecular Weight381.89 g/mol
Exact Mass381.07
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C20H16ClN3OS/c1-13-19(14-5-3-2-4-6-14)20-22-16(11-18(25)24(20)23-13)12-26-17-9-7-15(21)8-10-17/h2-11,23H,12H2,1H3
InChIKeyRGSAUDBLFVBPEZ-UHFFFAOYSA-N
XLogP4.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.94
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-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 4898037) is 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccccc1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RGSAUDBLFVBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3OS/c1-13-19(14-5-3-2-4-6-14)20-22-16(11-18(25)24(20)23-13)12-26-17-9-7-15(21)8-10-17/h2-11,23H,12H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 381.89 g/mol, XLogP of 4.94, 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]-2-methyl-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).