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

C19H22N4O2S — CID 172666941

IUPAC3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2cccs2)[nH]n2c(=O)cc(CCN3CCCCCC3=O)nc12
InChIInChI=1S/C19H22N4O2S/c1-13-18(15-6-5-11-26-15)21-23-17(25)12-14(20-19(13)23)8-10-22-9-4-2-3-7-16(22)24/h5-6,11-12,21H,2-4,7-10H2,1H3
InChIKeyVDIADRXTEGAPFW-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.00
Rot. Bonds4

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

3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 172666941) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID172666941
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1c(-c2cccs2)[nH]n2c(=O)cc(CCN3CCCCCC3=O)nc12
InChIInChI=1S/C19H22N4O2S/c1-13-18(15-6-5-11-26-15)21-23-17(25)12-14(20-19(13)23)8-10-22-9-4-2-3-7-16(22)24/h5-6,11-12,21H,2-4,7-10H2,1H3
InChIKeyVDIADRXTEGAPFW-UHFFFAOYSA-N
XLogP3.00
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 172666941) is 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1c(-c2cccs2)[nH]n2c(=O)cc(CCN3CCCCCC3=O)nc12.
What is the InChIKey of 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VDIADRXTEGAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-18(15-6-5-11-26-15)21-23-17(25)12-14(20-19(13)23)8-10-22-9-4-2-3-7-16(22)24/h5-6,11-12,21H,2-4,7-10H2,1H3.
What are the key properties of 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 370.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(2-oxoazepan-1-yl)ethyl]-2-thiophen-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 172666941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).