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

C21H19N3OS — CID 7339995

IUPAC2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(SCc2cc(=O)n3[nH]c(C)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C21H19N3OS/c1-14-8-10-18(11-9-14)26-13-17-12-19(25)24-21(22-17)20(15(2)23-24)16-6-4-3-5-7-16/h3-12,23H,13H2,1-2H3
InChIKeyKPJNFKMEDKFGGJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.60
Rot. Bonds4

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

2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 7339995) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID7339995
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccc(SCc2cc(=O)n3[nH]c(C)c(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C21H19N3OS/c1-14-8-10-18(11-9-14)26-13-17-12-19(25)24-21(22-17)20(15(2)23-24)16-6-4-3-5-7-16/h3-12,23H,13H2,1-2H3
InChIKeyKPJNFKMEDKFGGJ-UHFFFAOYSA-N
XLogP4.60
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 7339995) is 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1ccc(SCc2cc(=O)n3[nH]c(C)c(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KPJNFKMEDKFGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14-8-10-18(11-9-14)26-13-17-12-19(25)24-21(22-17)20(15(2)23-24)16-6-4-3-5-7-16/h3-12,23H,13H2,1-2H3.
What are the key properties of 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 361.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 7339995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).