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

C17H16N4OS — CID 3802772

IUPAC2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIInChI=1S/C17H16N4OS/c1-10-8-16(22)21-15(18-10)9-14(19-21)13-6-7-23-17(13)20-11(2)4-5-12(20)3/h4-9,19H,1-3H3
InChIKeySASGVKIWDSOWQH-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.47
Rot. Bonds2

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

2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 3802772) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID3802772
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccsc3-n3c(C)ccc3C)cc2n1
InChIInChI=1S/C17H16N4OS/c1-10-8-16(22)21-15(18-10)9-14(19-21)13-6-7-23-17(13)20-11(2)4-5-12(20)3/h4-9,19H,1-3H3
InChIKeySASGVKIWDSOWQH-UHFFFAOYSA-N
XLogP3.47
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 3802772) is 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(-c3ccsc3-n3c(C)ccc3C)cc2n1.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SASGVKIWDSOWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-10-8-16(22)21-15(18-10)9-14(19-21)13-6-7-23-17(13)20-11(2)4-5-12(20)3/h4-9,19H,1-3H3.
What are the key properties of 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.41 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrol-1-yl)thiophen-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3802772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).