2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H13N3OS — CID 67787403

IUPAC2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)ccnc2c1-c1cc(-c2ccccc2)cs1
InChIInChI=1S/C17H13N3OS/c1-11-16(17-18-8-7-15(21)20(17)19-11)14-9-13(10-22-14)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyITFGJFMQAHPJFQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.73
Rot. Bonds2

About 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 67787403) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID67787403
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)ccnc2c1-c1cc(-c2ccccc2)cs1
InChIInChI=1S/C17H13N3OS/c1-11-16(17-18-8-7-15(21)20(17)19-11)14-9-13(10-22-14)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyITFGJFMQAHPJFQ-UHFFFAOYSA-N
XLogP3.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 67787403) is 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)ccnc2c1-c1cc(-c2ccccc2)cs1.
What is the InChIKey of 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ITFGJFMQAHPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c1-11-16(17-18-8-7-15(21)20(17)19-11)14-9-13(10-22-14)12-5-3-2-4-6-12/h2-10,19H,1H3.
What are the key properties of 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 307.38 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67787403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).