ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C19H23N5O3S — CID 55729356

IUPACethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CN3CCN(Cc4cccs4)CC3)nc12
InChIInChI=1S/C19H23N5O3S/c1-2-27-19(26)16-11-20-24-17(25)10-14(21-18(16)24)12-22-5-7-23(8-6-22)13-15-4-3-9-28-15/h3-4,9-11,20H,2,5-8,12-13H2,1H3
InChIKeyFFBCSDGBZDYXFI-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.58
Rot. Bonds6

About ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 55729356) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID55729356
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Nameethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)cc(CN3CCN(Cc4cccs4)CC3)nc12
InChIInChI=1S/C19H23N5O3S/c1-2-27-19(26)16-11-20-24-17(25)10-14(21-18(16)24)12-22-5-7-23(8-6-22)13-15-4-3-9-28-15/h3-4,9-11,20H,2,5-8,12-13H2,1H3
InChIKeyFFBCSDGBZDYXFI-UHFFFAOYSA-N
XLogP1.58
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 55729356) is ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c[nH]n2c(=O)cc(CN3CCN(Cc4cccs4)CC3)nc12.
What is the InChIKey of ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is FFBCSDGBZDYXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-2-27-19(26)16-11-20-24-17(25)10-14(21-18(16)24)12-22-5-7-23(8-6-22)13-15-4-3-9-28-15/h3-4,9-11,20H,2,5-8,12-13H2,1H3.
What are the key properties of ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-5-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 55729356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).