5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H29N5O2S — CID 124982212

IUPAC5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc([C@@H]3CCCN3Cc3cccs3)[nH]n2c(=O)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H29N5O2S/c1-16-18(8-9-22(29)26-10-2-3-11-26)23(30)28-21(24-16)14-19(25-28)20-7-4-12-27(20)15-17-6-5-13-31-17/h5-6,13-14,20,25H,2-4,7-12,15H2,1H3/t20-/m0/s1
InChIKeyZNVKQQRPLUWERX-FQEVSTJZSA-N
MW439.59 g/mol
LogP3.28
Rot. Bonds6

About 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 124982212) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID124982212
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc([C@@H]3CCCN3Cc3cccs3)[nH]n2c(=O)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H29N5O2S/c1-16-18(8-9-22(29)26-10-2-3-11-26)23(30)28-21(24-16)14-19(25-28)20-7-4-12-27(20)15-17-6-5-13-31-17/h5-6,13-14,20,25H,2-4,7-12,15H2,1H3/t20-/m0/s1
InChIKeyZNVKQQRPLUWERX-FQEVSTJZSA-N
XLogP3.28
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 124982212) is 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc([C@@H]3CCCN3Cc3cccs3)[nH]n2c(=O)c1CCC(=O)N1CCCC1.
What is the InChIKey of 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZNVKQQRPLUWERX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-16-18(8-9-22(29)26-10-2-3-11-26)23(30)28-21(24-16)14-19(25-28)20-7-4-12-27(20)15-17-6-5-13-31-17/h5-6,13-14,20,25H,2-4,7-12,15H2,1H3/t20-/m0/s1.
What are the key properties of 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 439.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2S)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 124982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).