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

C14H11F2N3OS — CID 24804050

IUPAC5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C14H11F2N3OS/c1-8-5-12-17-9(6-13(20)19(12)18-8)7-21-11-4-2-3-10(15)14(11)16/h2-6,18H,7H2,1H3
InChIKeyMBHVVPYUDAIIGC-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.90
Rot. Bonds3

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

5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 24804050) has the molecular formula C14H11F2N3OS and a molecular weight of 307.33 g/mol. Its IUPAC name is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID24804050
Molecular FormulaC14H11F2N3OS
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1
InChIInChI=1S/C14H11F2N3OS/c1-8-5-12-17-9(6-13(20)19(12)18-8)7-21-11-4-2-3-10(15)14(11)16/h2-6,18H,7H2,1H3
InChIKeyMBHVVPYUDAIIGC-UHFFFAOYSA-N
XLogP2.90
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 24804050) is 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CSc3cccc(F)c3F)cc(=O)n2[nH]1.
What is the InChIKey of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MBHVVPYUDAIIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-8-5-12-17-9(6-13(20)19(12)18-8)7-21-11-4-2-3-10(15)14(11)16/h2-6,18H,7H2,1H3.
What are the key properties of 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 307.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 24804050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).